N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide

C31H31N7O3S — CID 168800978

IUPACN-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)[C@@H](Nc1cc(C#N)ccn1)C[C@@H]2NC(=O)c1cccnc1
InChIInChI=1S/C31H31N7O3S/c1-18(2)15-36-42(40,41)28-12-23-26(38-31(39)21-4-3-8-33-16-21)13-27(37-29-10-19(14-32)7-9-34-29)30(23)24-17-35-25(11-22(24)28)20-5-6-20/h3-4,7-12,16-18,20,26-27,36H,5-6,13,15H2,1-2H3,(H,34,37)(H,38,39)/t26-,27-/m0/s1
InChIKeyJSFLKTBZAWDXBU-SVBPBHIXSA-N
MW581.70 g/mol
LogP4.74
Rot. Bonds9

About N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide

N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide (PubChem CID 168800978) has the molecular formula C31H31N7O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide
PubChem CID168800978
Molecular FormulaC31H31N7O3S
Molecular Weight581.70 g/mol
Exact Mass581.22
IUPAC NameN-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)[C@@H](Nc1cc(C#N)ccn1)C[C@@H]2NC(=O)c1cccnc1
InChIInChI=1S/C31H31N7O3S/c1-18(2)15-36-42(40,41)28-12-23-26(38-31(39)21-4-3-8-33-16-21)13-27(37-29-10-19(14-32)7-9-34-29)30(23)24-17-35-25(11-22(24)28)20-5-6-20/h3-4,7-12,16-18,20,26-27,36H,5-6,13,15H2,1-2H3,(H,34,37)(H,38,39)/t26-,27-/m0/s1
InChIKeyJSFLKTBZAWDXBU-SVBPBHIXSA-N
XLogP4.74
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide (CID 168800978) is N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)[C@@H](Nc1cc(C#N)ccn1)C[C@@H]2NC(=O)c1cccnc1.
What is the InChIKey of N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide?
The InChIKey is JSFLKTBZAWDXBU-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H31N7O3S/c1-18(2)15-36-42(40,41)28-12-23-26(38-31(39)21-4-3-8-33-16-21)13-27(37-29-10-19(14-32)7-9-34-29)30(23)24-17-35-25(11-22(24)28)20-5-6-20/h3-4,7-12,16-18,20,26-27,36H,5-6,13,15H2,1-2H3,(H,34,37)(H,38,39)/t26-,27-/m0/s1.
What are the key properties of N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide?
N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide has a molecular weight of 581.70 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,9S)-9-[(4-cyano-2-pyridinyl)amino]-3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 168800978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).