(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H39N3O4 — CID 129436964

IUPAC(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C29H39N3O4/c1-6-14-32-25(27(34)31-21-9-7-8-17(3)19(21)5)29-13-12-22(36-29)23(24(29)28(32)35)26(33)30-20-11-10-16(2)18(4)15-20/h10-13,15,17,19,21-25H,6-9,14H2,1-5H3,(H,30,33)(H,31,34)/t17-,19-,21-,22+,23-,24+,25+,29+/m1/s1
InChIKeyUVWVZDPBXFUCHM-OUGGWQJBSA-N
MW493.65 g/mol
LogP3.74
Rot. Bonds6

About (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436964) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436964
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C29H39N3O4/c1-6-14-32-25(27(34)31-21-9-7-8-17(3)19(21)5)29-13-12-22(36-29)23(24(29)28(32)35)26(33)30-20-11-10-16(2)18(4)15-20/h10-13,15,17,19,21-25H,6-9,14H2,1-5H3,(H,30,33)(H,31,34)/t17-,19-,21-,22+,23-,24+,25+,29+/m1/s1
InChIKeyUVWVZDPBXFUCHM-OUGGWQJBSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-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

(1S,2R,5S,6S,7R)-3-butyl-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436747
(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436815
(1S,2R,5R,6S,7S)-3-[2-(azepan-1-yl)ethyl]-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436347
(1S,2R,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435278
(5S,7R)-3-butan-2-yl-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048884
(1S,2R,5R,6S,7S)-3-cyclopropyl-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435939
(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435782
(1R,2S,5S,6R,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435783
(1S,2R,5R,6S,7S)-3-butyl-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756471
(1S,2R,5R,6S,7S)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435534
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748594
6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503771

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436964) is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(C)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is UVWVZDPBXFUCHM-OUGGWQJBSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-6-14-32-25(27(34)31-21-9-7-8-17(3)19(21)5)29-13-12-22(36-29)23(24(29)28(32)35)26(33)30-20-11-10-16(2)18(4)15-20/h10-13,15,17,19,21-25H,6-9,14H2,1-5H3,(H,30,33)(H,31,34)/t17-,19-,21-,22+,23-,24+,25+,29+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).