N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide

C24H30N4O3S — CID 170623183

IUPACN-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(N(Cc2ccc[nH]2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C24H30N4O3S/c1-2-3-15-32(30,31)27-13-10-22(11-14-27)28(18-21-9-6-12-25-21)24(29)23-16-19-7-4-5-8-20(19)17-26-23/h4-9,12,16-17,22,25H,2-3,10-11,13-15,18H2,1H3
InChIKeyPZZUNXIORVMEJM-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.80
Rot. Bonds8

About N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide

N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 170623183) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide
PubChem CID170623183
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(N(Cc2ccc[nH]2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C24H30N4O3S/c1-2-3-15-32(30,31)27-13-10-22(11-14-27)28(18-21-9-6-12-25-21)24(29)23-16-19-7-4-5-8-20(19)17-26-23/h4-9,12,16-17,22,25H,2-3,10-11,13-15,18H2,1H3
InChIKeyPZZUNXIORVMEJM-UHFFFAOYSA-N
XLogP3.80
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-butylsulfonylpiperidin-4-yl)-N-(1,3-thiazol-4-ylmethyl)isoquinoline-3-carboxamide
CID 170623149
N-benzyl-N-(1-butylsulfonylpiperidin-4-yl)-4-methoxypyridine-2-carboxamide
CID 170623094
N-(1-butylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)isoquinoline-3-carboxamide
CID 170623097
N-benzyl-N-(1-butylsulfonylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 170623135
1-butylsulfonyl-N-cyclopropyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 55980735
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582
1-butylsulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 6472190
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
5-(1-butylsulfonylpiperidin-4-yl)oxy-2-methylpyridine
CID 90566569
1-butylsulfonyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55837999
1-butylsulfonyl-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55767227
N-cyclohexylisoquinoline-3-carbohydrazide;hydrochloride
CID 160997611

Frequently Asked Questions

What is the IUPAC name of N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide (CID 170623183) is N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide is CCCCS(=O)(=O)N1CCC(N(Cc2ccc[nH]2)C(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is PZZUNXIORVMEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-2-3-15-32(30,31)27-13-10-22(11-14-27)28(18-21-9-6-12-25-21)24(29)23-16-19-7-4-5-8-20(19)17-26-23/h4-9,12,16-17,22,25H,2-3,10-11,13-15,18H2,1H3.
What are the key properties of N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide?
N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 170623183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).