(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

C18H23N5O — CID 97051060

IUPAC(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nn1)N1CCC[C@H]2CCC[C@@H]21
InChIInChI=1S/C18H23N5O/c24-18(22-11-5-7-14-6-4-10-17(14)22)19-12-15-13-23(21-20-15)16-8-2-1-3-9-16/h1-3,8-9,13-14,17H,4-7,10-12H2,(H,19,24)/t14-,17+/m1/s1
InChIKeyYSKHIIIGRWJDHB-PBHICJAKSA-N
MW325.42 g/mol
LogP2.74
Rot. Bonds3

About (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide

(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (PubChem CID 97051060) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
PubChem CID97051060
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nn1)N1CCC[C@H]2CCC[C@@H]21
InChIInChI=1S/C18H23N5O/c24-18(22-11-5-7-14-6-4-10-17(14)22)19-12-15-13-23(21-20-15)16-8-2-1-3-9-16/h1-3,8-9,13-14,17H,4-7,10-12H2,(H,19,24)/t14-,17+/m1/s1
InChIKeyYSKHIIIGRWJDHB-PBHICJAKSA-N
XLogP2.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The IUPAC name of (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide (CID 97051060) is (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The canonical SMILES for (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is O=C(NCc1cn(-c2ccccc2)nn1)N1CCC[C@H]2CCC[C@@H]21.
What is the InChIKey of (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
The InChIKey is YSKHIIIGRWJDHB-PBHICJAKSA-N. The full InChI is InChI=1S/C18H23N5O/c24-18(22-11-5-7-14-6-4-10-17(14)22)19-12-15-13-23(21-20-15)16-8-2-1-3-9-16/h1-3,8-9,13-14,17H,4-7,10-12H2,(H,19,24)/t14-,17+/m1/s1.
What are the key properties of (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide?
(4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-[(1-phenyltriazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide is sourced from PubChem (CID 97051060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).