(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H35N3O5 — CID 23753448

IUPAC(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESO=C(NCc1ccccc1)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12O3
InChIInChI=1S/C29H35N3O5/c33-18-10-2-1-9-17-32-25(27(35)30-19-20-11-5-3-6-12-20)29-16-15-22(37-29)23(24(29)28(32)36)26(34)31-21-13-7-4-8-14-21/h3-8,11-14,22-25,33H,1-2,9-10,15-19H2,(H,30,35)(H,31,34)/t22-,23+,24-,25?,29?/m0/s1
InChIKeyNSGFAAUKPWNXBS-CRLPVRABSA-N
MW505.62 g/mol
LogP2.87
Rot. Bonds11

About (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753448) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753448
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESO=C(NCc1ccccc1)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12O3
InChIInChI=1S/C29H35N3O5/c33-18-10-2-1-9-17-32-25(27(35)30-19-20-11-5-3-6-12-20)29-16-15-22(37-29)23(24(29)28(32)36)26(34)31-21-13-7-4-8-14-21/h3-8,11-14,22-25,33H,1-2,9-10,15-19H2,(H,30,35)(H,31,34)/t22-,23+,24-,25?,29?/m0/s1
InChIKeyNSGFAAUKPWNXBS-CRLPVRABSA-N
XLogP2.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811582
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811587
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753463
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980342
(5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840652
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869001
(5R,6R,7R)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924817
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868516
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952239
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840614
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952214
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782550

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753448) is (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCc1ccccc1)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12O3.
What is the InChIKey of (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is NSGFAAUKPWNXBS-CRLPVRABSA-N. The full InChI is InChI=1S/C29H35N3O5/c33-18-10-2-1-9-17-32-25(27(35)30-19-20-11-5-3-6-12-20)29-16-15-22(37-29)23(24(29)28(32)36)26(34)31-21-13-7-4-8-14-21/h3-8,11-14,22-25,33H,1-2,9-10,15-19H2,(H,30,35)(H,31,34)/t22-,23+,24-,25?,29?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).