(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H45N3O6 — CID 23784695

About (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784695) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784695
• Molecular Formula: C32H45N3O6
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.33
• IUPAC Name: (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C32H45N3O6/c1-8-16-33(17-9-2)28(37)25-26-29(38)35(22(11-4)20-36)27(32(26)19-21(5)31(25,6)41-32)30(39)34(18-10-3)23-12-14-24(40-7)15-13-23/h8,10,12-15,21-22,25-27,36H,1,3,9,11,16-20H2,2,4-7H3/t21?,22?,25-,26-,27?,31+,32?/m0/s1
• InChIKey: KBFMPUBXHZLQIW-PGACQLJTSA-N
• XLogP: 3.42
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784695) is (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is KBFMPUBXHZLQIW-PGACQLJTSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-8-16-33(17-9-2)28(37)25-26-29(38)35(22(11-4)20-36)27(32(26)19-21(5)31(25,6)41-32)30(39)34(18-10-3)23-12-14-24(40-7)15-13-23/h8,10,12-15,21-22,25-27,36H,1,3,9,11,16-20H2,2,4-7H3/t21?,22?,25-,26-,27?,31+,32?/m0/s1.

What are the key properties of (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 567.73 g/mol, XLogP of 3.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).