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

C25H29N3O4 — CID 124766176

IUPAC(1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H29N3O4/c1-14-5-4-8-17(13-14)28-21(23(30)27-15-6-2-3-7-15)25-12-11-18(32-25)19(20(25)24(28)31)22(29)26-16-9-10-16/h4-5,8,11-13,15-16,18-21H,2-3,6-7,9-10H2,1H3,(H,26,29)(H,27,30)/t18-,19-,20+,21+,25+/m1/s1
InChIKeyURIUFZZOHPBRSB-BHQAQYLNSA-N
MW435.52 g/mol
LogP1.99
Rot. Bonds5

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

(1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124766176) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(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,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124766176
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCC2)c1
InChIInChI=1S/C25H29N3O4/c1-14-5-4-8-17(13-14)28-21(23(30)27-15-6-2-3-7-15)25-12-11-18(32-25)19(20(25)24(28)31)22(29)26-16-9-10-16/h4-5,8,11-13,15-16,18-21H,2-3,6-7,9-10H2,1H3,(H,26,29)(H,27,30)/t18-,19-,20+,21+,25+/m1/s1
InChIKeyURIUFZZOHPBRSB-BHQAQYLNSA-N
XLogP1.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.99
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,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(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

(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
(1S,2S,5S,6R,7R)-2-N-cyclohexyl-6-N,3-dicyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 6986444
(1R,2S,5R,6S,7R)-2-N-cyclopentyl-3-(2-fluorophenyl)-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766209
(1S,2S,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686796
(1R,2R,5R,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765238
(1R,2R,5S,6S,7R)-2-N,6-N,3-tricyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765236
(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,2S,5R,6R,7R)-2-N,6-N-dicyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 25413457
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764305
(1R,2R,5R,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124764304
(1R,2S,5S,6S,7R)-2-N-cyclohexyl-3-cyclopropyl-6-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181608
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(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,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124766176) is (1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(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,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(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,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(N2C(=O)[C@@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCC2)c1.
What is the InChIKey of (1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is URIUFZZOHPBRSB-BHQAQYLNSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-14-5-4-8-17(13-14)28-21(23(30)27-15-6-2-3-7-15)25-12-11-18(32-25)19(20(25)24(28)31)22(29)26-16-9-10-16/h4-5,8,11-13,15-16,18-21H,2-3,6-7,9-10H2,1H3,(H,26,29)(H,27,30)/t18-,19-,20+,21+,25+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 435.52 g/mol, XLogP of 1.99, 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,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124766176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).