5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide

C21H22N6O3 — CID 154654093

IUPAC5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)Nc2cn[nH]c2C(=O)Nc2ccc3c(c2)CCN(C)C3)c1
InChIInChI=1S/C21H22N6O3/c1-27-6-5-13-7-16(4-3-14(13)12-27)24-21(29)19-18(11-23-26-19)25-20(28)15-8-17(30-2)10-22-9-15/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyRQJAFZHCCAXZFT-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.31
Rot. Bonds5

About 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide

5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 154654093) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
PubChem CID154654093
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
SMILESCOc1cncc(C(=O)Nc2cn[nH]c2C(=O)Nc2ccc3c(c2)CCN(C)C3)c1
InChIInChI=1S/C21H22N6O3/c1-27-6-5-13-7-16(4-3-14(13)12-27)24-21(29)19-18(11-23-26-19)25-20(28)15-8-17(30-2)10-22-9-15/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,26)(H,24,29)(H,25,28)
InChIKeyRQJAFZHCCAXZFT-UHFFFAOYSA-N
XLogP2.31
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide (CID 154654093) is 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide is COc1cncc(C(=O)Nc2cn[nH]c2C(=O)Nc2ccc3c(c2)CCN(C)C3)c1.
What is the InChIKey of 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is RQJAFZHCCAXZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-27-6-5-13-7-16(4-3-14(13)12-27)24-21(29)19-18(11-23-26-19)25-20(28)15-8-17(30-2)10-22-9-15/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,26)(H,24,29)(H,25,28).
What are the key properties of 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[5-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154654093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).