7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane

C31H41ClN4OS — CID 170953211

IUPAC7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane
SMILESCC.Cc1cc(SC2CC3(CCN(C)CC3)C2)ccc1Nc1cc2cnc(Cl)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C29H35ClN4OS.C2H6/c1-19-13-22(36-23-16-29(17-23)9-11-33(2)12-10-29)7-8-24(19)32-25-14-20-18-31-27(30)15-26(20)34(28(25)35)21-5-3-4-6-21;1-2/h7-8,13-15,18,21,23,32H,3-6,9-12,16-17H2,1-2H3;1-2H3
InChIKeyRECFROYSXLNPKD-UHFFFAOYSA-N
MW553.22 g/mol
LogP8.21
Rot. Bonds5

About 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane

7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane (PubChem CID 170953211) has the molecular formula C31H41ClN4OS and a molecular weight of 553.22 g/mol. Its IUPAC name is 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane.

Molecular Properties

Compound Name7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane
PubChem CID170953211
Molecular FormulaC31H41ClN4OS
Molecular Weight553.22 g/mol
Exact Mass552.27
IUPAC Name7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane
SMILESCC.Cc1cc(SC2CC3(CCN(C)CC3)C2)ccc1Nc1cc2cnc(Cl)cc2n(C2CCCC2)c1=O
InChIInChI=1S/C29H35ClN4OS.C2H6/c1-19-13-22(36-23-16-29(17-23)9-11-33(2)12-10-29)7-8-24(19)32-25-14-20-18-31-27(30)15-26(20)34(28(25)35)21-5-3-4-6-21;1-2/h7-8,13-15,18,21,23,32H,3-6,9-12,16-17H2,1-2H3;1-2H3
InChIKeyRECFROYSXLNPKD-UHFFFAOYSA-N
XLogP8.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.22
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane with MolForge

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Related Compounds

6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 170952295
8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171599021
2-(4-tert-butylsulfanyl-2-methylanilino)-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 170953967
3-[6-[4-[[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfanyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 170953122
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
4-[(3-chloro-1-cyclopentyl-2-oxo-1,6-naphthyridin-7-yl)amino]-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 170953429
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-methyl-6-oxo-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171599001
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170953303
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
CID 170952194
N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide
CID 170953861
3-bromo-7-chloro-1-cyclopropyl-1,6-naphthyridin-2-one
CID 171556438
2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 170952794

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane?
The IUPAC name of 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane (CID 170953211) is 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane.
What is the SMILES notation for 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane?
The canonical SMILES for 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane is CC.Cc1cc(SC2CC3(CCN(C)CC3)C2)ccc1Nc1cc2cnc(Cl)cc2n(C2CCCC2)c1=O.
What is the InChIKey of 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane?
The InChIKey is RECFROYSXLNPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4OS.C2H6/c1-19-13-22(36-23-16-29(17-23)9-11-33(2)12-10-29)7-8-24(19)32-25-14-20-18-31-27(30)15-26(20)34(28(25)35)21-5-3-4-6-21;1-2/h7-8,13-15,18,21,23,32H,3-6,9-12,16-17H2,1-2H3;1-2H3.
What are the key properties of 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane?
7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane has a molecular weight of 553.22 g/mol, XLogP of 8.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-cyclopentyl-3-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]-1,6-naphthyridin-2-one;ethane is sourced from PubChem (CID 170953211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).