N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

C45H53ClN6O6S — CID 70681590

IUPACN,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl
InChIInChI=1S/C45H53ClN6O6S/c1-6-8-22-50(23-9-7-2)45(55)42-41(46)31(3)52(47-42)40-21-19-35(43(53)48-59(56,57)38-20-18-32-14-10-11-16-34(32)27-38)28-39(40)44(54)51-29-36-17-13-12-15-33(36)26-37(51)30-58-25-24-49(4)5/h10-21,27-28,37H,6-9,22-26,29-30H2,1-5H3,(H,48,53)/t37-/m0/s1
InChIKeyODXSIKZDKOKTPJ-QNGWXLTQSA-N
MW841.47 g/mol
LogP7.29
Rot. Bonds17

About N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70681590) has the molecular formula C45H53ClN6O6S and a molecular weight of 841.47 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID70681590
Molecular FormulaC45H53ClN6O6S
Molecular Weight841.47 g/mol
Exact Mass840.34
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl
InChIInChI=1S/C45H53ClN6O6S/c1-6-8-22-50(23-9-7-2)45(55)42-41(46)31(3)52(47-42)40-21-19-35(43(53)48-59(56,57)38-20-18-32-14-10-11-16-34(32)27-38)28-39(40)44(54)51-29-36-17-13-12-15-33(36)26-37(51)30-58-25-24-49(4)5/h10-21,27-28,37H,6-9,22-26,29-30H2,1-5H3,(H,48,53)/t37-/m0/s1
InChIKeyODXSIKZDKOKTPJ-QNGWXLTQSA-N
XLogP7.29
TPSA134.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.47
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 70681590) is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is ODXSIKZDKOKTPJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H53ClN6O6S/c1-6-8-22-50(23-9-7-2)45(55)42-41(46)31(3)52(47-42)40-21-19-35(43(53)48-59(56,57)38-20-18-32-14-10-11-16-34(32)27-38)28-39(40)44(54)51-29-36-17-13-12-15-33(36)26-37(51)30-58-25-24-49(4)5/h10-21,27-28,37H,6-9,22-26,29-30H2,1-5H3,(H,48,53)/t37-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 841.47 g/mol, XLogP of 7.29, 17 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-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70681590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).