N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide

C25H23N5O — CID 28697515

IUPACN-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CC2)c1ccncc1
InChIInChI=1S/C25H23N5O/c31-25(20-8-12-26-13-9-20)28-22-7-6-19-10-15-29(17-21(19)16-22)18-23-4-3-14-30(23)24-5-1-2-11-27-24/h1-9,11-14,16H,10,15,17-18H2,(H,28,31)
InChIKeyUUGYUQHXUYHMMS-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.08
Rot. Bonds5

About N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide

N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide (PubChem CID 28697515) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
PubChem CID28697515
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC NameN-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CC2)c1ccncc1
InChIInChI=1S/C25H23N5O/c31-25(20-8-12-26-13-9-20)28-22-7-6-19-10-15-29(17-21(19)16-22)18-23-4-3-14-30(23)24-5-1-2-11-27-24/h1-9,11-14,16H,10,15,17-18H2,(H,28,31)
InChIKeyUUGYUQHXUYHMMS-UHFFFAOYSA-N
XLogP4.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 26396591
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CID 25372072
N-[2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 172890206
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CID 45171333
N-[2-(2,3-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 56716133
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CID 167833293
N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 154796043
3-(4-methylphenyl)-N-[2-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 42292030
N-[2-(1-ethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 72891891
2-chloro-N-[2-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide (CID 28697515) is N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)CN(Cc1cccn1-c1ccccn1)CC2)c1ccncc1.
What is the InChIKey of N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The InChIKey is UUGYUQHXUYHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c31-25(20-8-12-26-13-9-20)28-22-7-6-19-10-15-29(17-21(19)16-22)18-23-4-3-14-30(23)24-5-1-2-11-27-24/h1-9,11-14,16H,10,15,17-18H2,(H,28,31).
What are the key properties of N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-pyridin-2-ylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide is sourced from PubChem (CID 28697515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).