N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H26N4O — CID 121453170

IUPACN-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O/c30-25(29-16-13-19-7-1-2-8-21(19)18-29)26-22-10-5-9-20(17-22)23-11-6-12-24(27-23)28-14-3-4-15-28/h1-2,5-12,17H,3-4,13-16,18H2,(H,26,30)
InChIKeyVFUJLJAEZKYCFZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.94
Rot. Bonds3

About N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 121453170) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID121453170
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC NameN-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O/c30-25(29-16-13-19-7-1-2-8-21(19)18-29)26-22-10-5-9-20(17-22)23-11-6-12-24(27-23)28-14-3-4-15-28/h1-2,5-12,17H,3-4,13-16,18H2,(H,26,30)
InChIKeyVFUJLJAEZKYCFZ-UHFFFAOYSA-N
XLogP4.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
CID 118716120
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
N-(5-phenyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108812671
formamide;[2-[3-(6-pyrrolidin-1-yl-2-pyridinyl)anilino]phenyl]methanol
CID 144796932
4-(azepan-1-yl)-N-(3-methoxyphenyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 4026439
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10173167
N-[3-(1-methylimidazol-2-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 84584319
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 121453170) is N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VFUJLJAEZKYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c30-25(29-16-13-19-7-1-2-8-21(19)18-29)26-22-10-5-9-20(17-22)23-11-6-12-24(27-23)28-14-3-4-15-28/h1-2,5-12,17H,3-4,13-16,18H2,(H,26,30).
What are the key properties of N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 121453170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).