(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

C27H39N3O5 — CID 23840652

IUPAC(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
SMILESCCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12O3
InChIInChI=1S/C27H39N3O5/c1-3-11-18(2)28-25(33)23-27-15-14-20(35-27)21(24(32)29-19-12-7-6-8-13-19)22(27)26(34)30(23)16-9-4-5-10-17-31/h6-8,12-13,18,20-23,31H,3-5,9-11,14-17H2,1-2H3,(H,28,33)(H,29,32)/t18?,20-,21+,22+,23?,27?/m1/s1
InChIKeyCFEPRUFKMDKVLE-KNTDQKHDSA-N
MW485.63 g/mol
LogP2.86
Rot. Bonds12

About (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

(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 (PubChem CID 23840652) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23840652
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(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
SMILESCCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12O3
InChIInChI=1S/C27H39N3O5/c1-3-11-18(2)28-25(33)23-27-15-14-20(35-27)21(24(32)29-19-12-7-6-8-13-19)22(27)26(34)30(23)16-9-4-5-10-17-31/h6-8,12-13,18,20-23,31H,3-5,9-11,14-17H2,1-2H3,(H,28,33)(H,29,32)/t18?,20-,21+,22+,23?,27?/m1/s1
InChIKeyCFEPRUFKMDKVLE-KNTDQKHDSA-N
XLogP2.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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)-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
ethyl (1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091305
(5R,6S,7S)-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25089868
(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-[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-(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,6S,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091185
(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
ethyl (1R,2R,5S,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083565
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25079635
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753586
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(C)NC(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CCC12O3.
What is the InChIKey of (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?
The InChIKey is CFEPRUFKMDKVLE-KNTDQKHDSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-3-11-18(2)28-25(33)23-27-15-14-20(35-27)21(24(32)29-19-12-7-6-8-13-19)22(27)26(34)30(23)16-9-4-5-10-17-31/h6-8,12-13,18,20-23,31H,3-5,9-11,14-17H2,1-2H3,(H,28,33)(H,29,32)/t18?,20-,21+,22+,23?,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.63 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23840652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).