(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H30N4O4 — CID 98110909

IUPAC(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1cccnc1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C28H30N4O4/c33-25(30-19-9-3-1-4-10-19)22-21-13-14-28(36-21)23(22)27(35)32(17-18-8-7-15-29-16-18)24(28)26(34)31-20-11-5-2-6-12-20/h1,3-4,7-10,13-16,20-24H,2,5-6,11-12,17H2,(H,30,33)(H,31,34)/t21-,22+,23-,24+,28-/m0/s1
InChIKeyBHXYDEVEZPKUAB-NOBOBNKPSA-N
MW486.57 g/mol
LogP2.82
Rot. Bonds6

About (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98110909) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98110909
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1cccnc1)[C@@H]3C(=O)NC1CCCCC1
InChIInChI=1S/C28H30N4O4/c33-25(30-19-9-3-1-4-10-19)22-21-13-14-28(36-21)23(22)27(35)32(17-18-8-7-15-29-16-18)24(28)26(34)31-20-11-5-2-6-12-20/h1,3-4,7-10,13-16,20-24H,2,5-6,11-12,17H2,(H,30,33)(H,31,34)/t21-,22+,23-,24+,28-/m0/s1
InChIKeyBHXYDEVEZPKUAB-NOBOBNKPSA-N
XLogP2.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049352
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98180606
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668496
(1S,2R,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748480
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
(1S,2S,5R,6R,7S)-3-benzyl-2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181194
(5S,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049396
(1R,2R,5S,6R,7R)-2-N-cyclohexyl-3-[(4-fluorophenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99753172
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100616962
2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421545
(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100610249

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98110909) is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1ccccc1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(Cc1cccnc1)[C@@H]3C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is BHXYDEVEZPKUAB-NOBOBNKPSA-N. The full InChI is InChI=1S/C28H30N4O4/c33-25(30-19-9-3-1-4-10-19)22-21-13-14-28(36-21)23(22)27(35)32(17-18-8-7-15-29-16-18)24(28)26(34)31-20-11-5-2-6-12-20/h1,3-4,7-10,13-16,20-24H,2,5-6,11-12,17H2,(H,30,33)(H,31,34)/t21-,22+,23-,24+,28-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 486.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-4-oxo-6-N-phenyl-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98110909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).