N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

C27H26N6O2 — CID 56599754

IUPACN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)cc2C1
InChIInChI=1S/C27H26N6O2/c1-33-12-9-19-5-6-23(14-22(19)17-33)30-26(34)21-4-2-3-18(13-21)16-29-27(35)25-15-24(31-32-25)20-7-10-28-11-8-20/h2-8,10-11,13-15H,9,12,16-17H2,1H3,(H,29,35)(H,30,34)(H,31,32)
InChIKeyBFQFDZIJSLKXEJ-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.64
Rot. Bonds6

About N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide (PubChem CID 56599754) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
PubChem CID56599754
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC NameN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)cc2C1
InChIInChI=1S/C27H26N6O2/c1-33-12-9-19-5-6-23(14-22(19)17-33)30-26(34)21-4-2-3-18(13-21)16-29-27(35)25-15-24(31-32-25)20-7-10-28-11-8-20/h2-8,10-11,13-15H,9,12,16-17H2,1H3,(H,29,35)(H,30,34)(H,31,32)
InChIKeyBFQFDZIJSLKXEJ-UHFFFAOYSA-N
XLogP3.64
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide (CID 56599754) is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)cc2C1.
What is the InChIKey of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
The InChIKey is BFQFDZIJSLKXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-33-12-9-19-5-6-23(14-22(19)17-33)30-26(34)21-4-2-3-18(13-21)16-29-27(35)25-15-24(31-32-25)20-7-10-28-11-8-20/h2-8,10-11,13-15H,9,12,16-17H2,1H3,(H,29,35)(H,30,34)(H,31,32).
What are the key properties of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide?
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 56599754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).