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

C46H53ClN8O6S — CID 123294395

IUPACN-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)N(CCC(=O)NCCN2CCN(C)CC2)C(C)(C)C)nn1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C46H53ClN8O6S/c1-31-41(47)42(45(59)54(46(2,3)4)22-19-40(56)48-20-23-52-26-24-51(5)25-27-52)49-55(31)39-17-15-35(29-38(39)44(58)53-21-18-33-11-7-9-13-36(33)30-53)43(57)50-62(60,61)37-16-14-32-10-6-8-12-34(32)28-37/h6-17,28-29H,18-27,30H2,1-5H3,(H,48,56)(H,50,57)
InChIKeyQIFQBDKCKYFXJF-UHFFFAOYSA-N
MW881.50 g/mol
LogP5.30
Rot. Bonds12

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

N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide (PubChem CID 123294395) has the molecular formula C46H53ClN8O6S and a molecular weight of 881.50 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide
PubChem CID123294395
Molecular FormulaC46H53ClN8O6S
Molecular Weight881.50 g/mol
Exact Mass880.35
IUPAC NameN-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)N(CCC(=O)NCCN2CCN(C)CC2)C(C)(C)C)nn1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C46H53ClN8O6S/c1-31-41(47)42(45(59)54(46(2,3)4)22-19-40(56)48-20-23-52-26-24-51(5)25-27-52)49-55(31)39-17-15-35(29-38(39)44(58)53-21-18-33-11-7-9-13-36(33)30-53)43(57)50-62(60,61)37-16-14-32-10-6-8-12-34(32)28-37/h6-17,28-29H,18-27,30H2,1-5H3,(H,48,56)(H,50,57)
InChIKeyQIFQBDKCKYFXJF-UHFFFAOYSA-N
XLogP5.30
TPSA157.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide (CID 123294395) is N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide is Cc1c(Cl)c(C(=O)N(CCC(=O)NCCN2CCN(C)CC2)C(C)(C)C)nn1-c1ccc(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)cc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide?
The InChIKey is QIFQBDKCKYFXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN8O6S/c1-31-41(47)42(45(59)54(46(2,3)4)22-19-40(56)48-20-23-52-26-24-51(5)25-27-52)49-55(31)39-17-15-35(29-38(39)44(58)53-21-18-33-11-7-9-13-36(33)30-53)43(57)50-62(60,61)37-16-14-32-10-6-8-12-34(32)28-37/h6-17,28-29H,18-27,30H2,1-5H3,(H,48,56)(H,50,57).
What are the key properties of N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide?
N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide has a molecular weight of 881.50 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide is sourced from PubChem (CID 123294395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).