(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H40ClN3O5 — CID 23782668

About (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782668) has the molecular formula C34H40ClN3O5 and a molecular weight of 606.16 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782668
• Molecular Formula: C34H40ClN3O5
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.27
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(C)O3
• InChI: InChI=1S/C34H40ClN3O5/c1-5-18-36(22-24-13-8-7-9-14-24)30(40)26-27-31(41)38(20-11-21-39)29(34(27)17-16-33(26,4)43-34)32(42)37(19-6-2)28-23(3)12-10-15-25(28)35/h5-10,12-15,26-27,29,39H,1-2,11,16-22H2,3-4H3/t26-,27+,29?,33+,34?/m1/s1
• InChIKey: ZKFKSJFQSVYVIS-KZNZMSONSA-N
• XLogP: 4.53
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782668) is (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(C)O3.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ZKFKSJFQSVYVIS-KZNZMSONSA-N. The full InChI is InChI=1S/C34H40ClN3O5/c1-5-18-36(22-24-13-8-7-9-14-24)30(40)26-27-31(41)38(20-11-21-39)29(34(27)17-16-33(26,4)43-34)32(42)37(19-6-2)28-23(3)12-10-15-25(28)35/h5-10,12-15,26-27,29,39H,1-2,11,16-22H2,3-4H3/t26-,27+,29?,33+,34?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 606.16 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).