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

C45H51ClN6O5S — CID 70694218

IUPACN,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCCC2)c(C)c1Cl
InChIInChI=1S/C45H51ClN6O5S/c1-4-6-24-50(25-7-5-2)45(55)42-41(46)31(3)52(47-42)40-21-19-35(43(53)48-58(56,57)38-20-18-32-14-8-9-16-34(32)27-38)28-39(40)44(54)51-29-36-17-11-10-15-33(36)26-37(51)30-49-22-12-13-23-49/h8-11,14-21,27-28,37H,4-7,12-13,22-26,29-30H2,1-3H3,(H,48,53)/t37-/m0/s1
InChIKeyRVIVVZULGLVTLA-QNGWXLTQSA-N
MW823.46 g/mol
LogP7.81
Rot. Bonds14

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

N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 70694218) has the molecular formula C45H51ClN6O5S and a molecular weight of 823.46 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
PubChem CID70694218
Molecular FormulaC45H51ClN6O5S
Molecular Weight823.46 g/mol
Exact Mass822.33
IUPAC NameN,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCCC2)c(C)c1Cl
InChIInChI=1S/C45H51ClN6O5S/c1-4-6-24-50(25-7-5-2)45(55)42-41(46)31(3)52(47-42)40-21-19-35(43(53)48-58(56,57)38-20-18-32-14-8-9-16-34(32)27-38)28-39(40)44(54)51-29-36-17-11-10-15-33(36)26-37(51)30-49-22-12-13-23-49/h8-11,14-21,27-28,37H,4-7,12-13,22-26,29-30H2,1-3H3,(H,48,53)/t37-/m0/s1
InChIKeyRVIVVZULGLVTLA-QNGWXLTQSA-N
XLogP7.81
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.46
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide (CID 70694218) is N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCCC2)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is RVIVVZULGLVTLA-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H51ClN6O5S/c1-4-6-24-50(25-7-5-2)45(55)42-41(46)31(3)52(47-42)40-21-19-35(43(53)48-58(56,57)38-20-18-32-14-8-9-16-34(32)27-38)28-39(40)44(54)51-29-36-17-11-10-15-33(36)26-37(51)30-49-22-12-13-23-49/h8-11,14-21,27-28,37H,4-7,12-13,22-26,29-30H2,1-3H3,(H,48,53)/t37-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 823.46 g/mol, XLogP of 7.81, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 70694218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).