(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C30H32N2O — CID 124774072

IUPAC(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1
InChIInChI=1S/C30H32N2O/c1-18(2)19-10-13-24(14-11-19)31-30(33)23-12-15-26-25(17-23)27-21-8-9-22(16-21)28(27)29(32-26)20-6-4-3-5-7-20/h3-7,10-15,17-18,21-22,27-29,32H,8-9,16H2,1-2H3,(H,31,33)/t21-,22-,27-,28+,29-/m0/s1
InChIKeyWCEDYHUUIUESKE-IQYBJFGMSA-N
MW436.60 g/mol
LogP7.36
Rot. Bonds4

About (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 124774072) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID124774072
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC Name(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1
InChIInChI=1S/C30H32N2O/c1-18(2)19-10-13-24(14-11-19)31-30(33)23-12-15-26-25(17-23)27-21-8-9-22(16-21)28(27)29(32-26)20-6-4-3-5-7-20/h3-7,10-15,17-18,21-22,27-29,32H,8-9,16H2,1-2H3,(H,31,33)/t21-,22-,27-,28+,29-/m0/s1
InChIKeyWCEDYHUUIUESKE-IQYBJFGMSA-N
XLogP7.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide with MolForge

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Related Compounds

(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
(1S,2R,10S,11S,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99727248
(1S,2R,10R,11R,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
methyl 4-[[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126118583
N-(4-phenoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3360483
(1S,2R,10S,11S,12S)-10-phenyl-N-[4-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126271819
(1S,2R,10R,11S,12S)-N-(3-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126129638
(1S,2R,10R,11S,12S)-N-(4-butylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126264965
(1S,2R,10R,11R,12S)-N-(2,4-dimethylpentan-3-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126183789
(1S,2R,10R,11R,12S)-N-(2-methylsulfanylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126278187
(1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126188816
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 2948320

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 124774072) is (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is CC(C)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1.
What is the InChIKey of (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is WCEDYHUUIUESKE-IQYBJFGMSA-N. The full InChI is InChI=1S/C30H32N2O/c1-18(2)19-10-13-24(14-11-19)31-30(33)23-12-15-26-25(17-23)27-21-8-9-22(16-21)28(27)29(32-26)20-6-4-3-5-7-20/h3-7,10-15,17-18,21-22,27-29,32H,8-9,16H2,1-2H3,(H,31,33)/t21-,22-,27-,28+,29-/m0/s1.
What are the key properties of (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 124774072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).