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

C29H32N6O2 — CID 147108719

IUPAC2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCC5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C29H32N6O2/c1-33-27(20-34-10-12-37-13-11-34)26(19-32-33)21-4-5-23-18-31-25(15-24(23)14-21)17-28(36)22-6-7-30-29(16-22)35-8-2-3-9-35/h4-7,14-16,18-19H,2-3,8-13,17,20H2,1H3
InChIKeyBMBQUNIALPMAQW-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.89
Rot. Bonds7

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

2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone (PubChem CID 147108719) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone
PubChem CID147108719
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCC5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C29H32N6O2/c1-33-27(20-34-10-12-37-13-11-34)26(19-32-33)21-4-5-23-18-31-25(15-24(23)14-21)17-28(36)22-6-7-30-29(16-22)35-8-2-3-9-35/h4-7,14-16,18-19H,2-3,8-13,17,20H2,1H3
InChIKeyBMBQUNIALPMAQW-UHFFFAOYSA-N
XLogP3.89
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 44404249
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
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[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
[(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-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazolidin-3-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 72703164
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazolidin-3-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 72703371

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone?
The IUPAC name of 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone (CID 147108719) is 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone?
The canonical SMILES for 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCC5)c4)cc3c2)c1CN1CCOCC1.
What is the InChIKey of 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone?
The InChIKey is BMBQUNIALPMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-33-27(20-34-10-12-37-13-11-34)26(19-32-33)21-4-5-23-18-31-25(15-24(23)14-21)17-28(36)22-6-7-30-29(16-22)35-8-2-3-9-35/h4-7,14-16,18-19H,2-3,8-13,17,20H2,1H3.
What are the key properties of 2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone?
2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone has a molecular weight of 496.62 g/mol, XLogP of 3.89, 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-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone is sourced from PubChem (CID 147108719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).