N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride

C24H31Cl2N5O2S — CID 161485084

IUPACN'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride
SMILESC.CN(C)C=NS(=O)(=O)c1cc(CN2CC[C@@H](Nc3ccc4cnccc4c3)C2)ccc1Cl.Cl
InChIInChI=1S/C23H26ClN5O2S.CH4.ClH/c1-28(2)16-26-32(30,31)23-11-17(3-6-22(23)24)14-29-10-8-21(15-29)27-20-5-4-19-13-25-9-7-18(19)12-20;;/h3-7,9,11-13,16,21,27H,8,10,14-15H2,1-2H3;1H4;1H/t21-;;/m1../s1
InChIKeyOPULRPOLKVOJSU-GHVWMZMZSA-N
MW524.52 g/mol
LogP4.91
Rot. Bonds7

About N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride

N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride (PubChem CID 161485084) has the molecular formula C24H31Cl2N5O2S and a molecular weight of 524.52 g/mol. Its IUPAC name is N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride.

Molecular Properties

Compound NameN'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride
PubChem CID161485084
Molecular FormulaC24H31Cl2N5O2S
Molecular Weight524.52 g/mol
Exact Mass523.16
IUPAC NameN'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride
SMILESC.CN(C)C=NS(=O)(=O)c1cc(CN2CC[C@@H](Nc3ccc4cnccc4c3)C2)ccc1Cl.Cl
InChIInChI=1S/C23H26ClN5O2S.CH4.ClH/c1-28(2)16-26-32(30,31)23-11-17(3-6-22(23)24)14-29-10-8-21(15-29)27-20-5-4-19-13-25-9-7-18(19)12-20;;/h3-7,9,11-13,16,21,27H,8,10,14-15H2,1-2H3;1H4;1H/t21-;;/m1../s1
InChIKeyOPULRPOLKVOJSU-GHVWMZMZSA-N
XLogP4.91
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 68593513
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
CID 24967850
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]isoquinolin-6-amine
CID 59290831
N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 68593122
N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
CID 57446054
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
(3S)-N-butyl-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-amine
CID 58080820
N-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290603
N-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
CID 58022546
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride?
The IUPAC name of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride (CID 161485084) is N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride.
What is the SMILES notation for N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride?
The canonical SMILES for N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride is C.CN(C)C=NS(=O)(=O)c1cc(CN2CC[C@@H](Nc3ccc4cnccc4c3)C2)ccc1Cl.Cl.
What is the InChIKey of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride?
The InChIKey is OPULRPOLKVOJSU-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H26ClN5O2S.CH4.ClH/c1-28(2)16-26-32(30,31)23-11-17(3-6-22(23)24)14-29-10-8-21(15-29)27-20-5-4-19-13-25-9-7-18(19)12-20;;/h3-7,9,11-13,16,21,27H,8,10,14-15H2,1-2H3;1H4;1H/t21-;;/m1../s1.
What are the key properties of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride?
N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride has a molecular weight of 524.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride is sourced from PubChem (CID 161485084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).