4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine

C47H63N7O2S — CID 158731502

IUPAC4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine
SMILESC.C.C.CN(C)S(=O)(=O)N1CCC(CNc2nccc3ccccc23)(c2ccccc2)CC1.c1ccc(C2(CNc3nccc4ccccc34)CCNCC2)cc1
InChIInChI=1S/C23H28N4O2S.C21H23N3.3CH4/c1-26(2)30(28,29)27-16-13-23(14-17-27,20-9-4-3-5-10-20)18-25-22-21-11-7-6-8-19(21)12-15-24-22;1-2-7-18(8-3-1)21(11-14-22-15-12-21)16-24-20-19-9-5-4-6-17(19)10-13-23-20;;;/h3-12,15H,13-14,16-18H2,1-2H3,(H,24,25);1-10,13,22H,11-12,14-16H2,(H,23,24);3*1H4
InChIKeyILDQBWCAHDLRDJ-UHFFFAOYSA-N
MW790.14 g/mol
LogP9.36
Rot. Bonds10

About 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine

4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine (PubChem CID 158731502) has the molecular formula C47H63N7O2S and a molecular weight of 790.14 g/mol. Its IUPAC name is 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine
PubChem CID158731502
Molecular FormulaC47H63N7O2S
Molecular Weight790.14 g/mol
Exact Mass789.48
IUPAC Name4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine
SMILESC.C.C.CN(C)S(=O)(=O)N1CCC(CNc2nccc3ccccc23)(c2ccccc2)CC1.c1ccc(C2(CNc3nccc4ccccc34)CCNCC2)cc1
InChIInChI=1S/C23H28N4O2S.C21H23N3.3CH4/c1-26(2)30(28,29)27-16-13-23(14-17-27,20-9-4-3-5-10-20)18-25-22-21-11-7-6-8-19(21)12-15-24-22;1-2-7-18(8-3-1)21(11-14-22-15-12-21)16-24-20-19-9-5-4-6-17(19)10-13-23-20;;;/h3-12,15H,13-14,16-18H2,1-2H3,(H,24,25);1-10,13,22H,11-12,14-16H2,(H,23,24);3*1H4
InChIKeyILDQBWCAHDLRDJ-UHFFFAOYSA-N
XLogP9.36
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.14
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
Cyclohexyl-{4-[1-(4-methylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 25020308
Cyclohexyl-{4-[1-(4-isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899899
Cyclohexyl-{4-[1-((cis-3,5-dimethylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899903
Cyclohexyl-{4-[1-(4-cyclopropylmethylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46900066
Cyclohexyl-{4-[1-(4-cyclopropylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46900067
1-Piperazin-1-yl-3-pyridin-4-yl[2,6]naphthyridine
CID 46901862
N-butyl-7-pyridin-4-ylisoquinolin-1-amine
CID 44530154
1-(1-Piperazinyl)-3-(2-cyclohexylaminopyrid-4-yl)isoquinoline
CID 46900714
1-Ethyl-3-(8-(pyridin-3-yl)-5-(pyridin-4-yl)isoquinolin-3-yl)urea
CID 137634413
N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(2-methyl-4-pyridinyl)-2,7-naphthyridin-1-amine
CID 86274260

Frequently Asked Questions

What is the IUPAC name of 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine (CID 158731502) is 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine is C.C.C.CN(C)S(=O)(=O)N1CCC(CNc2nccc3ccccc23)(c2ccccc2)CC1.c1ccc(C2(CNc3nccc4ccccc34)CCNCC2)cc1.
What is the InChIKey of 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
The InChIKey is ILDQBWCAHDLRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.C21H23N3.3CH4/c1-26(2)30(28,29)27-16-13-23(14-17-27,20-9-4-3-5-10-20)18-25-22-21-11-7-6-8-19(21)12-15-24-22;1-2-7-18(8-3-1)21(11-14-22-15-12-21)16-24-20-19-9-5-4-6-17(19)10-13-23-20;;;/h3-12,15H,13-14,16-18H2,1-2H3,(H,24,25);1-10,13,22H,11-12,14-16H2,(H,23,24);3*1H4.
What are the key properties of 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine has a molecular weight of 790.14 g/mol, XLogP of 9.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(isoquinolin-1-ylamino)methyl]-N,N-dimethyl-4-phenylpiperidine-1-sulfonamide;methane;N-[(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 158731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).