3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one

C41H46ClN9O — CID 174291506

IUPAC3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one
SMILESC=CCCC1=Cc2cc(Nc3nc(N4CCCC5(CCN(c6ccc7c(C8CCC(=C)NC8=O)nn(C)c7c6)C5)C4)ncc3Cl)ccc2N(C)C1=C
InChIInChI=1S/C41H46ClN9O/c1-6-7-9-28-20-29-21-30(11-15-35(29)48(4)27(28)3)45-38-34(42)23-43-40(46-38)51-18-8-16-41(25-51)17-19-50(24-41)31-12-14-32-36(22-31)49(5)47-37(32)33-13-10-26(2)44-39(33)52/h6,11-12,14-15,20-23,33H,1-3,7-10,13,16-19,24-25H2,4-5H3,(H,44,52)(H,43,45,46)
InChIKeyNCASFFQUBLSRGR-UHFFFAOYSA-N
MW716.33 g/mol
LogP8.08
Rot. Bonds8

About 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one

3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one (PubChem CID 174291506) has the molecular formula C41H46ClN9O and a molecular weight of 716.33 g/mol. Its IUPAC name is 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one.

Molecular Properties

Compound Name3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one
PubChem CID174291506
Molecular FormulaC41H46ClN9O
Molecular Weight716.33 g/mol
Exact Mass715.35
IUPAC Name3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one
SMILESC=CCCC1=Cc2cc(Nc3nc(N4CCCC5(CCN(c6ccc7c(C8CCC(=C)NC8=O)nn(C)c7c6)C5)C4)ncc3Cl)ccc2N(C)C1=C
InChIInChI=1S/C41H46ClN9O/c1-6-7-9-28-20-29-21-30(11-15-35(29)48(4)27(28)3)45-38-34(42)23-43-40(46-38)51-18-8-16-41(25-51)17-19-50(24-41)31-12-14-32-36(22-31)49(5)47-37(32)33-13-10-26(2)44-39(33)52/h6,11-12,14-15,20-23,33H,1-3,7-10,13,16-19,24-25H2,4-5H3,(H,44,52)(H,43,45,46)
InChIKeyNCASFFQUBLSRGR-UHFFFAOYSA-N
XLogP8.08
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.33
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-indol-2-one
CID 176947848
N-[5-chloro-2-[3-[2-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethyl]piperidin-1-yl]pyrimidin-4-yl]-1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-amine
CID 174291309
3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169265743
N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
CID 176935798
3-[6-[(2S,6R)-4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-ethynyl-6-methylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176947843
3-but-3-enyl-N-[5-chloro-2-[4-[1-[4-(1-methyl-3-pentan-2-ylindazol-7-yl)piperazin-1-yl]ethenyl]piperidin-1-yl]pyrimidin-4-yl]-1-methyl-2-methylidenequinolin-6-amine
CID 174291651
6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
CID 170629118
3-[7-[7-[5-chloro-4-[(2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433096
3-[6-[[1-[5-chloro-4-[[1-(2-fluoro-2-methylpropyl)-2-oxo-3H-indol-5-yl]amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176947872
3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 169265875
3-[6-[(3S,5R)-4-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-3,5-dimethylpiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 177008806
3-[6-[4-[[2-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432168

Frequently Asked Questions

What is the IUPAC name of 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one?
The IUPAC name of 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one (CID 174291506) is 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one.
What is the SMILES notation for 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one?
The canonical SMILES for 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one is C=CCCC1=Cc2cc(Nc3nc(N4CCCC5(CCN(c6ccc7c(C8CCC(=C)NC8=O)nn(C)c7c6)C5)C4)ncc3Cl)ccc2N(C)C1=C.
What is the InChIKey of 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one?
The InChIKey is NCASFFQUBLSRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN9O/c1-6-7-9-28-20-29-21-30(11-15-35(29)48(4)27(28)3)45-38-34(42)23-43-40(46-38)51-18-8-16-41(25-51)17-19-50(24-41)31-12-14-32-36(22-31)49(5)47-37(32)33-13-10-26(2)44-39(33)52/h6,11-12,14-15,20-23,33H,1-3,7-10,13,16-19,24-25H2,4-5H3,(H,44,52)(H,43,45,46).
What are the key properties of 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one?
3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one has a molecular weight of 716.33 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 174291506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).