(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C32H39N7O4 — CID 171462481

IUPAC(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCOC[C@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C32H39N7O4/c1-18-24-8-7-19-14-26(39(29(19)35-24)10-5-11-43-17-21-12-23(21)31(40)34-18)30-36-25-13-20(15-27(42-3)28(25)37(30)2)32(41)38-9-4-6-22(33)16-38/h7-8,13-15,18,21-23H,4-6,9-12,16-17,33H2,1-3H3,(H,34,40)/t18-,21-,22-,23-/m1/s1
InChIKeyFUZSZSPXRSJLDO-RLLPEYFOSA-N
MW585.71 g/mol
LogP3.40
Rot. Bonds3

About (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 171462481) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

Compound Name(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
PubChem CID171462481
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Name(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCOc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCOC[C@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C32H39N7O4/c1-18-24-8-7-19-14-26(39(29(19)35-24)10-5-11-43-17-21-12-23(21)31(40)34-18)30-36-25-13-20(15-27(42-3)28(25)37(30)2)32(41)38-9-4-6-22(33)16-38/h7-8,13-15,18,21-23H,4-6,9-12,16-17,33H2,1-3H3,(H,34,40)/t18-,21-,22-,23-/m1/s1
InChIKeyFUZSZSPXRSJLDO-RLLPEYFOSA-N
XLogP3.40
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one with MolForge

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Related Compounds

(3R,5R,8R,10R,13R)-19-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-13-methyl-1,12,21-triazapentacyclo[12.5.2.03,5.08,10.017,20]henicosa-14(21),15,17(20),18-tetraen-11-one
CID 171462263
(2R,5R,7S)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-9,9-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462820
[(3R)-3-aminopiperidin-1-yl]-[2-(11,11-dimethyl-10-oxa-1,19-diazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166815248
(11R)-17-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-(trifluoromethyl)-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 166561215
(2R,5R,7R)-14-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462044
(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-8-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166561060
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462468
(11R)-17-[5-[(1S,5S,6R)-5-amino-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462819
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462746
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027
(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one
CID 171462216
(11R)-17-[5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-11-methylspiro[1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraene-8,1'-cyclopropane]-9-one
CID 171462372

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The IUPAC name of (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 171462481) is (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.
What is the SMILES notation for (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The canonical SMILES for (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc5nc4n3CCCOC[C@H]3C[C@H]3C(=O)N[C@@H]5C)n(C)c12.
What is the InChIKey of (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The InChIKey is FUZSZSPXRSJLDO-RLLPEYFOSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-18-24-8-7-19-14-26(39(29(19)35-24)10-5-11-43-17-21-12-23(21)31(40)34-18)30-36-25-13-20(15-27(42-3)28(25)37(30)2)32(41)38-9-4-6-22(33)16-38/h7-8,13-15,18,21-23H,4-6,9-12,16-17,33H2,1-3H3,(H,34,40)/t18-,21-,22-,23-/m1/s1.
What are the key properties of (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
(2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 585.71 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7S)-14-[5-[(3R)-3-aminopiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-9-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 171462481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).