N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide

C46H54ClN7O5S — CID 70694217

IUPACN,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(C)c1Cl
InChIInChI=1S/C46H54ClN7O5S/c1-5-7-21-52(22-8-6-2)46(57)43-42(47)32(3)54(48-43)41-20-18-36(44(55)49-60(58,59)39-19-17-33-13-9-10-15-35(33)28-39)29-40(41)45(56)53-30-37-16-12-11-14-34(37)27-38(53)31-51-25-23-50(4)24-26-51/h9-20,28-29,38H,5-8,21-27,30-31H2,1-4H3,(H,49,55)/t38-/m0/s1
InChIKeyJVAZZKKIBXEPQO-LHEWISCISA-N
MW852.50 g/mol
LogP6.96
Rot. Bonds14

About N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide

N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide (PubChem CID 70694217) has the molecular formula C46H54ClN7O5S and a molecular weight of 852.50 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
PubChem CID70694217
Molecular FormulaC46H54ClN7O5S
Molecular Weight852.50 g/mol
Exact Mass851.36
IUPAC NameN,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(C)c1Cl
InChIInChI=1S/C46H54ClN7O5S/c1-5-7-21-52(22-8-6-2)46(57)43-42(47)32(3)54(48-43)41-20-18-36(44(55)49-60(58,59)39-19-17-33-13-9-10-15-35(33)28-39)29-40(41)45(56)53-30-37-16-12-11-14-34(37)27-38(53)31-51-25-23-50(4)24-26-51/h9-20,28-29,38H,5-8,21-27,30-31H2,1-4H3,(H,49,55)/t38-/m0/s1
InChIKeyJVAZZKKIBXEPQO-LHEWISCISA-N
XLogP6.96
TPSA128.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.50
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide (CID 70694217) is N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is JVAZZKKIBXEPQO-LHEWISCISA-N. The full InChI is InChI=1S/C46H54ClN7O5S/c1-5-7-21-52(22-8-6-2)46(57)43-42(47)32(3)54(48-43)41-20-18-36(44(55)49-60(58,59)39-19-17-33-13-9-10-15-35(33)28-39)29-40(41)45(56)53-30-37-16-12-11-14-34(37)27-38(53)31-51-25-23-50(4)24-26-51/h9-20,28-29,38H,5-8,21-27,30-31H2,1-4H3,(H,49,55)/t38-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 852.50 g/mol, XLogP of 6.96, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 70694217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).