9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide

C21H27N5O — CID 120988565

IUPAC9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)Nc1ccc(-c3n[nH]c(C4CC4)n3)cc1)C2
InChIInChI=1S/C21H27N5O/c22-18-14-2-1-3-15(18)11-16(10-14)21(27)23-17-8-6-13(7-9-17)20-24-19(25-26-20)12-4-5-12/h6-9,12,14-16,18H,1-5,10-11,22H2,(H,23,27)(H,24,25,26)
InChIKeyPJCJZMZHACKBPD-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.44
Rot. Bonds4

About 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120988565) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120988565
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)Nc1ccc(-c3n[nH]c(C4CC4)n3)cc1)C2
InChIInChI=1S/C21H27N5O/c22-18-14-2-1-3-15(18)11-16(10-14)21(27)23-17-8-6-13(7-9-17)20-24-19(25-26-20)12-4-5-12/h6-9,12,14-16,18H,1-5,10-11,22H2,(H,23,27)(H,24,25,26)
InChIKeyPJCJZMZHACKBPD-UHFFFAOYSA-N
XLogP3.44
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120988565) is 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)Nc1ccc(-c3n[nH]c(C4CC4)n3)cc1)C2.
What is the InChIKey of 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is PJCJZMZHACKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c22-18-14-2-1-3-15(18)11-16(10-14)21(27)23-17-8-6-13(7-9-17)20-24-19(25-26-20)12-4-5-12/h6-9,12,14-16,18H,1-5,10-11,22H2,(H,23,27)(H,24,25,26).
What are the key properties of 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120988565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).