N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride

C31H38ClFN6O3S — CID 165373772

IUPACN-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride
SMILESCN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CCC(N5CCCCC5)CC4)c(NS(C)(=O)=O)c3)cc21.Cl
InChIInChI=1S/C31H37FN6O3S.ClH/c1-36-27-19-33-25-17-24(32)22(16-23(25)28(27)31(30(36)39)9-6-10-31)20-15-26(35-42(2,40)41)29(34-18-20)38-13-7-21(8-14-38)37-11-4-3-5-12-37;/h15-19,21,35H,3-14H2,1-2H3;1H
InChIKeyFGXSAKYMZOBGCI-UHFFFAOYSA-N
MW629.20 g/mol
LogP5.08
Rot. Bonds5

About N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride

N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride (PubChem CID 165373772) has the molecular formula C31H38ClFN6O3S and a molecular weight of 629.20 g/mol. Its IUPAC name is N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride
PubChem CID165373772
Molecular FormulaC31H38ClFN6O3S
Molecular Weight629.20 g/mol
Exact Mass628.24
IUPAC NameN-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride
SMILESCN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CCC(N5CCCCC5)CC4)c(NS(C)(=O)=O)c3)cc21.Cl
InChIInChI=1S/C31H37FN6O3S.ClH/c1-36-27-19-33-25-17-24(32)22(16-23(25)28(27)31(30(36)39)9-6-10-31)20-15-26(35-42(2,40)41)29(34-18-20)38-13-7-21(8-14-38)37-11-4-3-5-12-37;/h15-19,21,35H,3-14H2,1-2H3;1H
InChIKeyFGXSAKYMZOBGCI-UHFFFAOYSA-N
XLogP5.08
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.20
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[5-(7'-fluoro-3'-methyl-2'-oxo-1-propan-2-ylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide
CID 146211652
8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(dimethylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]
CID 146211629
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide
CID 146196864
8'-[6-[3-(dimethylamino)azetidin-1-yl]-5-(methylsulfamoylamino)-3-pyridinyl]-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one;formic acid
CID 167665998
N-[5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[(3R)-3-methyl-3-piperidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide;hydrochloride
CID 175800368
tert-butyl N-[1-[3-(dimethylsulfamoylamino)-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
CID 165373904
N-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide
CID 146212756
N-[5-(3,7'-difluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 146212221
N-[5-(1-ethyl-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 164766770
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]-4-methylbenzenesulfonamide
CID 146211663
6-[3-(methanesulfonamido)-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 170169904
N-[2-[3-(dimethylamino)propoxy]-5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclopropane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]cyclopropanesulfonamide
CID 146212201

Frequently Asked Questions

What is the IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride (CID 165373772) is N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride is CN1C(=O)C2(CCC2)c2c1cnc1cc(F)c(-c3cnc(N4CCC(N5CCCCC5)CC4)c(NS(C)(=O)=O)c3)cc21.Cl.
What is the InChIKey of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride?
The InChIKey is FGXSAKYMZOBGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3S.ClH/c1-36-27-19-33-25-17-24(32)22(16-23(25)28(27)31(30(36)39)9-6-10-31)20-15-26(35-42(2,40)41)29(34-18-20)38-13-7-21(8-14-38)37-11-4-3-5-12-37;/h15-19,21,35H,3-14H2,1-2H3;1H.
What are the key properties of N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride?
N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride has a molecular weight of 629.20 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-3-pyridinyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 165373772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).