N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide

C22H21N5O — CID 139360847

IUPACN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C22H21N5O/c1-15(10-21-26-24-14-27(21)2)16-8-5-9-19(11-16)25-22(28)20-12-17-6-3-4-7-18(17)13-23-20/h3-9,11-15H,10H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyNTUJCQYELNGDPC-OAHLLOKOSA-N
MW371.44 g/mol
LogP3.96
Rot. Bonds5

About N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide

N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360847) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide
PubChem CID139360847
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIInChI=1S/C22H21N5O/c1-15(10-21-26-24-14-27(21)2)16-8-5-9-19(11-16)25-22(28)20-12-17-6-3-4-7-18(17)13-23-20/h3-9,11-15H,10H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyNTUJCQYELNGDPC-OAHLLOKOSA-N
XLogP3.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide (CID 139360847) is N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide is C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1.
What is the InChIKey of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide?
The InChIKey is NTUJCQYELNGDPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15(10-21-26-24-14-27(21)2)16-8-5-9-19(11-16)25-22(28)20-12-17-6-3-4-7-18(17)13-23-20/h3-9,11-15H,10H2,1-2H3,(H,25,28)/t15-/m1/s1.
What are the key properties of N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide?
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).