(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride

C108H140ClI25N5O20- — CID 157074278

About (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride

(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 157074278) has the molecular formula C108H140ClI25N5O20- and a molecular weight of 5036.38 g/mol. Its IUPAC name is (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

• Compound Name: (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride
• PubChem CID: 157074278
• Molecular Formula: C108H140ClI25N5O20-
• Molecular Weight: 5036.38 g/mol
• Exact Mass: 5034.59
• IUPAC Name: (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride
• SMILES: C.C.C1CC2COCC1N2.CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)CCC1Cc2ccccc2C1.CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)CN(Cc1ccc(OC)cc1OC)C1Cc2ccccc2C1.CCOc1cc(C(=O)O)ccc1C(=O)CC[C@@H](O)CN(Cc1ccc(OC)cc1OC)C1Cc2ccccc2C1.Cl.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I
• InChI: InChI=1S/C38H46N2O7.C32H37NO7.C30H37NO5.C6H11NO.2CH4.ClH.I25/c1-4-47-37-19-27(38(43)40-29-11-12-30(40)24-46-23-29)10-15-34(37)35(42)16-13-32(41)22-39(31-17-25-7-5-6-8-26(25)18-31)21-28-9-14-33(44-2)20-36(28)45-3;1-4-40-31-17-23(32(36)37)10-13-28(31)29(35)14-11-26(34)20-33(25-15-21-7-5-6-8-22(21)16-25)19-24-9-12-27(38-2)18-30(24)39-3;1-2-36-29-17-23(30(34)31-24-9-10-25(31)19-35-18-24)8-13-27(29)28(33)14-12-26(32)11-7-20-15-21-5-3-4-6-22(21)16-20;1-2-6-4-8-3-5(1)7-6;;;;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3/h5-10,14-15,19-20,29-32,41H,4,11-13,16-18,21-24H2,1-3H3;5-10,12-13,17-18,25-26,34H,4,11,14-16,19-20H2,1-3H3,(H,36,37);3-6,8,13,17,20,24-26,32H,2,7,9-12,14-16,18-19H2,1H3;5-7H,1-4H2;2*1H4;1H;/q;;;;;;;-1/t29?,30?,32-;26-;24?,25?,26-;;;;;/m110...../s1
• InChIKey: ZRODSZQEEFNMTC-UCFURNCKSA-N
• XLogP: 34.59
• TPSA: 300.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5036.38
LogP ≤ 5	34.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?

The IUPAC name of (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride (CID 157074278) is (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride.

What is the SMILES notation for (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?

The canonical SMILES for (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride is C.C.C1CC2COCC1N2.CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)CCC1Cc2ccccc2C1.CCOc1cc(C(=O)N2C3CCC2COC3)ccc1C(=O)CC[C@@H](O)CN(Cc1ccc(OC)cc1OC)C1Cc2ccccc2C1.CCOc1cc(C(=O)O)ccc1C(=O)CC[C@@H](O)CN(Cc1ccc(OC)cc1OC)C1Cc2ccccc2C1.Cl.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.

What is the InChIKey of (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?

The InChIKey is ZRODSZQEEFNMTC-UCFURNCKSA-N. The full InChI is InChI=1S/C38H46N2O7.C32H37NO7.C30H37NO5.C6H11NO.2CH4.ClH.I25/c1-4-47-37-19-27(38(43)40-29-11-12-30(40)24-46-23-29)10-15-34(37)35(42)16-13-32(41)22-39(31-17-25-7-5-6-8-26(25)18-31)21-28-9-14-33(44-2)20-36(28)45-3;1-4-40-31-17-23(32(36)37)10-13-28(31)29(35)14-11-26(34)20-33(25-15-21-7-5-6-8-22(21)16-25)19-24-9-12-27(38-2)18-30(24)39-3;1-2-36-29-17-23(30(34)31-24-9-10-25(31)19-35-18-24)8-13-27(29)28(33)14-12-26(32)11-7-20-15-21-5-3-4-6-22(21)16-20;1-2-6-4-8-3-5(1)7-6;;;;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3/h5-10,14-15,19-20,29-32,41H,4,11-13,16-18,21-24H2,1-3H3;5-10,12-13,17-18,25-26,34H,4,11,14-16,19-20H2,1-3H3,(H,36,37);3-6,8,13,17,20,24-26,32H,2,7,9-12,14-16,18-19H2,1H3;5-7H,1-4H2;2*1H4;1H;/q;;;;;;;-1/t29?,30?,32-;26-;24?,25?,26-;;;;;/m110...../s1.

What are the key properties of (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride?

(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 5036.38 g/mol, XLogP of 34.59, 49 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxypentan-1-one;4-[(4R)-5-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-4-hydroxypentanoyl]-3-ethoxybenzoic acid;(4S)-6-(2,3-dihydro-1H-inden-2-yl)-1-[2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-hydroxyhexan-1-one;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;methane;3-oxa-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 157074278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).