(11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H31N3O3 — CID 92721537

IUPAC(11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1ccc(N2C(=O)c3cc4oc(C)cc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-17-10-12-20(13-11-17)29-24(30)22-15-23-21(14-18(2)32-23)28(22)16-26(29,3)25(31)27-19-8-6-4-5-7-9-19/h10-15,19H,4-9,16H2,1-3H3,(H,27,31)/t26-/m0/s1
InChIKeyNOUPIWQWGNSKBP-SANMLTNESA-N
MW433.55 g/mol
LogP5.11
Rot. Bonds3

About (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92721537) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

Compound Name(11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
PubChem CID92721537
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
SMILESCc1ccc(N2C(=O)c3cc4oc(C)cc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H31N3O3/c1-17-10-12-20(13-11-17)29-24(30)22-15-23-21(14-18(2)32-23)28(22)16-26(29,3)25(31)27-19-8-6-4-5-7-9-19/h10-15,19H,4-9,16H2,1-3H3,(H,27,31)/t26-/m0/s1
InChIKeyNOUPIWQWGNSKBP-SANMLTNESA-N
XLogP5.11
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide with MolForge

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Related Compounds

N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46272336
(11R)-N-cycloheptyl-11-methyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721426
(11R)-N-cycloheptyl-4,11-dimethyl-10-(2-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721516
(11R)-N-cycloheptyl-10-cyclohexyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92721556
(11R)-N,10-dicyclohexyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92737713
N-cycloheptyl-4,11-dimethyl-10-(3-methylbutyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46272326
(11S)-N-cyclohexyl-4,11-dimethyl-10-(3-methylbutyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903462
N-cyclohexyl-10-[2-(dimethylamino)ethyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756422
N-cyclooctyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521888
(11S)-N-cyclohexyl-10-[(4-fluorophenyl)methyl]-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 92903464
10-[(4-chlorophenyl)methyl]-N-cyclooctyl-4,11-dimethyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 22521874
(3R)-N-cyclopentyl-7-methoxy-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739833

Frequently Asked Questions

What is the IUPAC name of (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The IUPAC name of (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92721537) is (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.
What is the SMILES notation for (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The canonical SMILES for (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1ccc(N2C(=O)c3cc4oc(C)cc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
The InChIKey is NOUPIWQWGNSKBP-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17-10-12-20(13-11-17)29-24(30)22-15-23-21(14-18(2)32-23)28(22)16-26(29,3)25(31)27-19-8-6-4-5-7-9-19/h10-15,19H,4-9,16H2,1-3H3,(H,27,31)/t26-/m0/s1.
What are the key properties of (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?
(11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-cycloheptyl-4,11-dimethyl-10-(4-methylphenyl)-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92721537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).