N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide

C31H35N5O3S — CID 67403557

IUPACN-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCNC(=O)c4ccc(C)nc4)cc3)cc3ccncc23)CC1
InChIInChI=1S/C31H35N5O3S/c1-3-40(38,39)36-16-12-28(13-17-36)35-30-19-27(18-25-11-14-32-21-29(25)30)24-8-5-23(6-9-24)10-15-33-31(37)26-7-4-22(2)34-20-26/h4-9,11,14,18-21,28,35H,3,10,12-13,15-17H2,1-2H3,(H,33,37)
InChIKeyHMQKBVHWSJGGJM-UHFFFAOYSA-N
MW557.72 g/mol
LogP4.80
Rot. Bonds9

About N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide

N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 67403557) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide
PubChem CID67403557
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC NameN-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCNC(=O)c4ccc(C)nc4)cc3)cc3ccncc23)CC1
InChIInChI=1S/C31H35N5O3S/c1-3-40(38,39)36-16-12-28(13-17-36)35-30-19-27(18-25-11-14-32-21-29(25)30)24-8-5-23(6-9-24)10-15-33-31(37)26-7-4-22(2)34-20-26/h4-9,11,14,18-21,28,35H,3,10,12-13,15-17H2,1-2H3,(H,33,37)
InChIKeyHMQKBVHWSJGGJM-UHFFFAOYSA-N
XLogP4.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide (CID 67403557) is N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCNC(=O)c4ccc(C)nc4)cc3)cc3ccncc23)CC1.
What is the InChIKey of N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is HMQKBVHWSJGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-3-40(38,39)36-16-12-28(13-17-36)35-30-19-27(18-25-11-14-32-21-29(25)30)24-8-5-23(6-9-24)10-15-33-31(37)26-7-4-22(2)34-20-26/h4-9,11,14,18-21,28,35H,3,10,12-13,15-17H2,1-2H3,(H,33,37).
What are the key properties of N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide?
N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 67403557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).