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

C35H34N2O — CID 126142073

IUPAC(1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H34N2O/c38-35(37(22-24-10-4-1-5-11-24)23-25-12-6-2-7-13-25)29-18-19-31-30(21-29)32-27-16-17-28(20-27)33(32)34(36-31)26-14-8-3-9-15-26/h1-15,18-19,21,27-28,32-34,36H,16-17,20,22-23H2/t27-,28-,32-,33-,34+/m0/s1
InChIKeySGFWPHLUJAZQKQ-XSABZLCWSA-N
MW498.67 g/mol
LogP7.83
Rot. Bonds6

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

(1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126142073) has the molecular formula C35H34N2O and a molecular weight of 498.67 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126142073
Molecular FormulaC35H34N2O
Molecular Weight498.67 g/mol
Exact Mass498.27
IUPAC Name(1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H34N2O/c38-35(37(22-24-10-4-1-5-11-24)23-25-12-6-2-7-13-25)29-18-19-31-30(21-29)32-27-16-17-28(20-27)33(32)34(36-31)26-14-8-3-9-15-26/h1-15,18-19,21,27-28,32-34,36H,16-17,20,22-23H2/t27-,28-,32-,33-,34+/m0/s1
InChIKeySGFWPHLUJAZQKQ-XSABZLCWSA-N
XLogP7.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-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

N,N-dimethyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 5195207
(1S,2R,10S,11S,12S)-10-phenyl-N-(2-phenylethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126143130
(1R,2R,10R,11S,12S)-10-phenyl-N-propyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 11891336
(1S,2S,10S,11S,12R)-10-phenyl-N-(pyridin-4-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 11891632
(1S,2R,10R,11R,12S)-N-(2-benzylsulfanylethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126187061
(1S,2R,10R,11S,12S)-10-phenyl-N-(pyridin-3-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124719679
(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-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
(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
(1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124724496
(1S,2R,10R,11S,12S)-N-[(2-chlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126179209

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126142073) is (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-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,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is SGFWPHLUJAZQKQ-XSABZLCWSA-N. The full InChI is InChI=1S/C35H34N2O/c38-35(37(22-24-10-4-1-5-11-24)23-25-12-6-2-7-13-25)29-18-19-31-30(21-29)32-27-16-17-28(20-27)33(32)34(36-31)26-14-8-3-9-15-26/h1-15,18-19,21,27-28,32-34,36H,16-17,20,22-23H2/t27-,28-,32-,33-,34+/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S)-N,N-dibenzyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126142073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).