N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide

C25H25N5O2 — CID 134460540

IUPACN-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(Nc1ccc(=O)[nH]c1)C1=NCCc2ccc(-c3cncc(CN4CCCC4)c3)cc21
InChIInChI=1S/C25H25N5O2/c31-23-6-5-21(15-28-23)29-25(32)24-22-12-19(4-3-18(22)7-8-27-24)20-11-17(13-26-14-20)16-30-9-1-2-10-30/h3-6,11-15H,1-2,7-10,16H2,(H,28,31)(H,29,32)
InChIKeyJZECOJHLUHDQGC-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.02
Rot. Bonds5

About N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide

N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide (PubChem CID 134460540) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
PubChem CID134460540
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC NameN-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(Nc1ccc(=O)[nH]c1)C1=NCCc2ccc(-c3cncc(CN4CCCC4)c3)cc21
InChIInChI=1S/C25H25N5O2/c31-23-6-5-21(15-28-23)29-25(32)24-22-12-19(4-3-18(22)7-8-27-24)20-11-17(13-26-14-20)16-30-9-1-2-10-30/h3-6,11-15H,1-2,7-10,16H2,(H,28,31)(H,29,32)
InChIKeyJZECOJHLUHDQGC-UHFFFAOYSA-N
XLogP3.02
TPSA90.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
CID 134460546
N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123622589
7-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 123910750
8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123745278
N-(5-fluoro-3-pyridinyl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123732791
N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 142333803
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-oxo-1H-pyridin-3-yl)-1H-indazole-3-carboxamide
CID 89450929
N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 144555379
(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
CID 142333242
N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 144555326
5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381994
N-[2-[(4-methylpiperazin-1-yl)methyl]-4-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382350

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide (CID 134460540) is N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide is O=C(Nc1ccc(=O)[nH]c1)C1=NCCc2ccc(-c3cncc(CN4CCCC4)c3)cc21.
What is the InChIKey of N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is JZECOJHLUHDQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-23-6-5-21(15-28-23)29-25(32)24-22-12-19(4-3-18(22)7-8-27-24)20-11-17(13-26-14-20)16-30-9-1-2-10-30/h3-6,11-15H,1-2,7-10,16H2,(H,28,31)(H,29,32).
What are the key properties of N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide?
N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 134460540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).