N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C19H23N5O — CID 176940614

IUPACN-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCn1cnc(-c2cc(NC(=O)N3C4CCCC3C4)ccc2C2CC2)n1
InChIInChI=1S/C19H23N5O/c1-23-11-20-18(22-23)17-9-13(7-8-16(17)12-5-6-12)21-19(25)24-14-3-2-4-15(24)10-14/h7-9,11-12,14-15H,2-6,10H2,1H3,(H,21,25)
InChIKeyFDDSRXOIWRJBHU-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.52
Rot. Bonds3

About N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940614) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176940614
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC NameN-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCn1cnc(-c2cc(NC(=O)N3C4CCCC3C4)ccc2C2CC2)n1
InChIInChI=1S/C19H23N5O/c1-23-11-20-18(22-23)17-9-13(7-8-16(17)12-5-6-12)21-19(25)24-14-3-2-4-15(24)10-14/h7-9,11-12,14-15H,2-6,10H2,1H3,(H,21,25)
InChIKeyFDDSRXOIWRJBHU-UHFFFAOYSA-N
XLogP3.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940614) is N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cn1cnc(-c2cc(NC(=O)N3C4CCCC3C4)ccc2C2CC2)n1.
What is the InChIKey of N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is FDDSRXOIWRJBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23-11-20-18(22-23)17-9-13(7-8-16(17)12-5-6-12)21-19(25)24-14-3-2-4-15(24)10-14/h7-9,11-12,14-15H,2-6,10H2,1H3,(H,21,25).
What are the key properties of N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 337.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyl-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).