1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C32H37N7O2 — CID 153019784

IUPAC1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C32H37N7O2/c1-36-30(22-37-12-14-41-15-13-37)29(21-35-36)23-2-3-25-20-34-27(17-26(25)16-23)19-31(40)24-6-7-33-32(18-24)39-10-8-38(9-11-39)28-4-5-28/h2-3,6-7,16-18,20-21,28H,4-5,8-15,19,22H2,1H3
InChIKeyVBRWDYOEOOIQEM-UHFFFAOYSA-N
MW551.70 g/mol
LogP3.57
Rot. Bonds8

About 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 153019784) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID153019784
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C32H37N7O2/c1-36-30(22-37-12-14-41-15-13-37)29(21-35-36)23-2-3-25-20-34-27(17-26(25)16-23)19-31(40)24-6-7-33-32(18-24)39-10-8-38(9-11-39)28-4-5-28/h2-3,6-7,16-18,20-21,28H,4-5,8-15,19,22H2,1H3
InChIKeyVBRWDYOEOOIQEM-UHFFFAOYSA-N
XLogP3.57
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 118660788
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 156018610
2-Tert-butyl-1'-[1-(cyclopropylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91928574
2-Tert-butyl-1'-[1-(2-methoxyethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91928579
2-Tert-butyl-1'-[1-(oxetan-3-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91928580
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118020434
1-benzoyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056290
N-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 132056739
2-methyl-6-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056749
2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132057273
N-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132057436
US9533987, example 86
CID 86343279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 153019784) is 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CN1CCOCC1.
What is the InChIKey of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is VBRWDYOEOOIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-36-30(22-37-12-14-41-15-13-37)29(21-35-36)23-2-3-25-20-34-27(17-26(25)16-23)19-31(40)24-6-7-33-32(18-24)39-10-8-38(9-11-39)28-4-5-28/h2-3,6-7,16-18,20-21,28H,4-5,8-15,19,22H2,1H3.
What are the key properties of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 551.70 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 153019784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).