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

C28H34N2O — CID 126180716

IUPAC(1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C28H34N2O/c31-28(29-22-10-6-1-2-7-11-22)21-14-15-24-23(17-21)25-19-12-13-20(16-19)26(25)27(30-24)18-8-4-3-5-9-18/h3-5,8-9,14-15,17,19-20,22,25-27,30H,1-2,6-7,10-13,16H2,(H,29,31)/t19-,20-,25-,26-,27-/m0/s1
InChIKeyUBJZZVDRJMYYSK-OYRJNNPGSA-N
MW414.59 g/mol
LogP6.44
Rot. Bonds3

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

(1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126180716) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-N-cycloheptyl-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,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126180716
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name(1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(NC1CCCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C28H34N2O/c31-28(29-22-10-6-1-2-7-11-22)21-14-15-24-23(17-21)25-19-12-13-20(16-19)26(25)27(30-24)18-8-4-3-5-9-18/h3-5,8-9,14-15,17,19-20,22,25-27,30H,1-2,6-7,10-13,16H2,(H,29,31)/t19-,20-,25-,26-,27-/m0/s1
InChIKeyUBJZZVDRJMYYSK-OYRJNNPGSA-N
XLogP6.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(1S,2R,10R,11R,12S)-N-cyclohexyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126150665
(1S,2R,10S,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785320
(1S,2R,10R,11R,12S)-N-cyclopentyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124785322
(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
(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
(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,2R,10S,11S,12S)-N-tert-butyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99719497
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,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
[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]-piperidin-1-ylmethanone
CID 99727258
azepan-1-yl-[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-5-yl]methanone
CID 126176013

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-N-cycloheptyl-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,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126180716) is (1S,2R,10R,11S,12S)-N-cycloheptyl-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,10R,11S,12S)-N-cycloheptyl-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,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NC1CCCCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is UBJZZVDRJMYYSK-OYRJNNPGSA-N. The full InChI is InChI=1S/C28H34N2O/c31-28(29-22-10-6-1-2-7-11-22)21-14-15-24-23(17-21)25-19-12-13-20(16-19)26(25)27(30-24)18-8-4-3-5-9-18/h3-5,8-9,14-15,17,19-20,22,25-27,30H,1-2,6-7,10-13,16H2,(H,29,31)/t19-,20-,25-,26-,27-/m0/s1.
What are the key properties of (1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 414.59 g/mol, XLogP of 6.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,12S)-N-cycloheptyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126180716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).