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

C30H34N6O2 — CID 153081227

IUPAC2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C30H34N6O2/c1-34-28(21-35-9-3-2-4-10-35)27(20-33-34)22-5-6-24-19-32-26(16-25(24)15-22)18-29(37)23-7-8-31-30(17-23)36-11-13-38-14-12-36/h5-8,15-17,19-20H,2-4,9-14,18,21H2,1H3
InChIKeyVNHRGYJEUFAZHS-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.28
Rot. Bonds7

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

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone (PubChem CID 153081227) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
PubChem CID153081227
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C30H34N6O2/c1-34-28(21-35-9-3-2-4-10-35)27(20-33-34)22-5-6-24-19-32-26(16-25(24)15-22)18-29(37)23-7-8-31-30(17-23)36-11-13-38-14-12-36/h5-8,15-17,19-20H,2-4,9-14,18,21H2,1H3
InChIKeyVNHRGYJEUFAZHS-UHFFFAOYSA-N
XLogP4.28
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Cirtuvivint
CID 132056570
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
CID 16734878
[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 118660788
(-)-[2-{[3-(4-Fluorophenyl)-1H-pyrazol-1-yl]methyl}-1,3-oxazinan-3-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone
CID 118020586
N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 132056600
[(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-(ethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968055
2'-(tert-butyl)-1-(1-(tert-butylamino)isoquinoline-7-carbonyl)-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 67491692
US8653087, III-372
CID 68036143
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazolidin-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 72703163
2-Tert-butyl-1'-[1-(propan-2-ylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91928575
2-Tert-butyl-1'-[1-[ethyl(methyl)amino]isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91928576

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
The IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone (CID 153081227) is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
The canonical SMILES for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
The InChIKey is VNHRGYJEUFAZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-34-28(21-35-9-3-2-4-10-35)27(20-33-34)22-5-6-24-19-32-26(16-25(24)15-22)18-29(37)23-7-8-31-30(17-23)36-11-13-38-14-12-36/h5-8,15-17,19-20H,2-4,9-14,18,21H2,1H3.
What are the key properties of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone has a molecular weight of 510.64 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone is sourced from PubChem (CID 153081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).