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

C26H25N3O — CID 6979739

IUPAC(1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C26H25N3O/c30-26(28-20-7-4-12-27-15-20)19-10-11-22-21(14-19)23-17-8-9-18(13-17)24(23)25(29-22)16-5-2-1-3-6-16/h1-7,10-12,14-15,17-18,23-25,29H,8-9,13H2,(H,28,30)/t17-,18+,23+,24-,25+/m0/s1
InChIKeyJOYZLNMKYZNWTJ-ZDXRHXSDSA-N
MW395.51 g/mol
LogP5.63
Rot. Bonds3

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

(1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 6979739) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID6979739
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
InChIInChI=1S/C26H25N3O/c30-26(28-20-7-4-12-27-15-20)19-10-11-22-21(14-19)23-17-8-9-18(13-17)24(23)25(29-22)16-5-2-1-3-6-16/h1-7,10-12,14-15,17-18,23-25,29H,8-9,13H2,(H,28,30)/t17-,18+,23+,24-,25+/m0/s1
InChIKeyJOYZLNMKYZNWTJ-ZDXRHXSDSA-N
XLogP5.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-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,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
(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,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,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
N-(4-phenoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3360483
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
(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
(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,10S,11R,12S)-N-(3-nitrophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126182671
(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-cyclopropyl-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786976
(1R,2S,10S,11R,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 1304411

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The IUPAC name of (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 6979739) is (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.
What is the SMILES notation for (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The canonical SMILES for (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(Nc1cccnc1)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2.
What is the InChIKey of (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
The InChIKey is JOYZLNMKYZNWTJ-ZDXRHXSDSA-N. The full InChI is InChI=1S/C26H25N3O/c30-26(28-20-7-4-12-27-15-20)19-10-11-22-21(14-19)23-17-8-9-18(13-17)24(23)25(29-22)16-5-2-1-3-6-16/h1-7,10-12,14-15,17-18,23-25,29H,8-9,13H2,(H,28,30)/t17-,18+,23+,24-,25+/m0/s1.
What are the key properties of (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?
(1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11S,12R)-10-phenyl-N-pyridin-3-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 6979739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).