(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

C29H37N3O4 — CID 129435939

IUPAC(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
SMILESCc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C
InChIInChI=1S/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18+,21+,22-,23+,24-,25-,29-/m0/s1
InChIKeyKGCNAULEANMBFN-PLRRTSBZSA-N
MW491.63 g/mol
LogP3.50
Rot. Bonds5

About (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

(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 (PubChem CID 129435939) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129435939
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name(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
SMILESCc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C
InChIInChI=1S/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18+,21+,22-,23+,24-,25-,29-/m0/s1
InChIKeyKGCNAULEANMBFN-PLRRTSBZSA-N
XLogP3.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.50
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)-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 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

(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-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 99748598
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436200
(1S,2R,5S,6R,7R)-6-N-(4-chlorophenyl)-3-cyclopropyl-2-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435407
(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
3-cyclopropyl-2-N-(2,3-dimethylcyclohexyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4618275
(5S,7R)-3-cyclohexyl-2-N-(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 87049099
(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
(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N,3-bis(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048866
(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
6-N-(3-chloro-4-fluorophenyl)-2-N-(2,3-dimethylcyclohexyl)-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4223745
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CC2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C.
What is the InChIKey of (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?
The InChIKey is KGCNAULEANMBFN-PLRRTSBZSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18+,21+,22-,23+,24-,25-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.63 g/mol, XLogP of 3.50, 5 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)-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 is sourced from PubChem (CID 129435939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).