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

C27H27N3O — CID 100831792

IUPAC(1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C27H27N3O/c31-27(29-16-21-8-4-5-13-28-21)20-11-12-23-22(15-20)24-18-9-10-19(14-18)25(24)26(30-23)17-6-2-1-3-7-17/h1-8,11-13,15,18-19,24-26,30H,9-10,14,16H2,(H,29,31)/t18-,19-,24-,25-,26+/m0/s1
InChIKeyNNDAFHZMYZKVOO-HFHBXGEPSA-N
MW409.53 g/mol
LogP5.31
Rot. Bonds4

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

(1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 100831792) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is (1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-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)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID100831792
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name(1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C27H27N3O/c31-27(29-16-21-8-4-5-13-28-21)20-11-12-23-22(15-20)24-18-9-10-19(14-18)25(24)26(30-23)17-6-2-1-3-7-17/h1-8,11-13,15,18-19,24-26,30H,9-10,14,16H2,(H,29,31)/t18-,19-,24-,25-,26+/m0/s1
InChIKeyNNDAFHZMYZKVOO-HFHBXGEPSA-N
XLogP5.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-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)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124771388
(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,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,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
(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)-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,10R,11R,12S)-N-[(2,4-dichlorophenyl)methyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126186142
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-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)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 100831792) is (1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-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)-10-phenyl-N-(pyridin-2-ylmethyl)-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)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCc1ccccn1)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,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is NNDAFHZMYZKVOO-HFHBXGEPSA-N. The full InChI is InChI=1S/C27H27N3O/c31-27(29-16-21-8-4-5-13-28-21)20-11-12-23-22(15-20)24-18-9-10-19(14-18)25(24)26(30-23)17-6-2-1-3-7-17/h1-8,11-13,15,18-19,24-26,30H,9-10,14,16H2,(H,29,31)/t18-,19-,24-,25-,26+/m0/s1.
What are the key properties of (1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,12S)-10-phenyl-N-(pyridin-2-ylmethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 100831792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).