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

C28H37N3O5 — CID 129436790

IUPAC(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C28H37N3O5/c1-17-8-6-10-19(16-17)29-25(32)22-21-12-13-28(36-21)23(22)27(34)31(14-7-15-35-3)24(28)26(33)30-20-11-5-4-9-18(20)2/h6,8,10,12-13,16,18,20-24H,4-5,7,9,11,14-15H2,1-3H3,(H,29,32)(H,30,33)/t18-,20+,21+,22+,23+,24-,28-/m0/s1
InChIKeySGOOBTMUZMFCDU-TXDHSVMUSA-N
MW495.62 g/mol
LogP2.82
Rot. Bonds8

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

(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436790) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129436790
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C28H37N3O5/c1-17-8-6-10-19(16-17)29-25(32)22-21-12-13-28(36-21)23(22)27(34)31(14-7-15-35-3)24(28)26(33)30-20-11-5-4-9-18(20)2/h6,8,10,12-13,16,18,20-24H,4-5,7,9,11,14-15H2,1-3H3,(H,29,32)(H,30,33)/t18-,20+,21+,22+,23+,24-,28-/m0/s1
InChIKeySGOOBTMUZMFCDU-TXDHSVMUSA-N
XLogP2.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2S,5S,6R,7R)-3-(3-methylbutyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98182079
(5R,7S)-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049797
2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504124
(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,5S,6S,7R)-3-butyl-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437317
3-[2-(cyclohexen-1-yl)ethyl]-2-N-(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4596170
(1S,2R,5R,6S,7S)-3-[2-(2-chlorophenyl)ethyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436810
(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436706
(1R,2S,5S,6R,7R)-3-[(4-fluorophenyl)methyl]-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435960
(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049105
(5S,7R)-2-N,3-bis(2-methylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049808
(1S,2R,5R,6S,7S)-3-cyclooctyl-2-N-[(1S,2R)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437461

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436790) is (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-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,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is SGOOBTMUZMFCDU-TXDHSVMUSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-17-8-6-10-19(16-17)29-25(32)22-21-12-13-28(36-21)23(22)27(34)31(14-7-15-35-3)24(28)26(33)30-20-11-5-4-9-18(20)2/h6,8,10,12-13,16,18,20-24H,4-5,7,9,11,14-15H2,1-3H3,(H,29,32)(H,30,33)/t18-,20+,21+,22+,23+,24-,28-/m0/s1.
What are the key properties of (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 495.62 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,7R)-3-(3-methoxypropyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).