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

C45H52ClN5O7S — CID 70692164

IUPACN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-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]2COCCCOC)c(C)c1Cl
InChIInChI=1S/C45H52ClN5O7S/c1-5-7-22-49(23-8-6-2)45(54)42-41(46)31(3)51(47-42)40-21-19-35(43(52)48-59(55,56)38-20-18-32-14-9-10-16-34(32)27-38)28-39(40)44(53)50-29-36-17-12-11-15-33(36)26-37(50)30-58-25-13-24-57-4/h9-12,14-21,27-28,37H,5-8,13,22-26,29-30H2,1-4H3,(H,48,52)/t37-/m0/s1
InChIKeyOOVIUEHMYLEWMZ-QNGWXLTQSA-N
MW842.46 g/mol
LogP7.77
Rot. Bonds18

About N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-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-(3-methoxypropoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 70692164) has the molecular formula C45H52ClN5O7S and a molecular weight of 842.46 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-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-(3-methoxypropoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID70692164
Molecular FormulaC45H52ClN5O7S
Molecular Weight842.46 g/mol
Exact Mass841.33
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-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]2COCCCOC)c(C)c1Cl
InChIInChI=1S/C45H52ClN5O7S/c1-5-7-22-49(23-8-6-2)45(54)42-41(46)31(3)51(47-42)40-21-19-35(43(52)48-59(55,56)38-20-18-32-14-9-10-16-34(32)27-38)28-39(40)44(53)50-29-36-17-12-11-15-33(36)26-37(50)30-58-25-13-24-57-4/h9-12,14-21,27-28,37H,5-8,13,22-26,29-30H2,1-4H3,(H,48,52)/t37-/m0/s1
InChIKeyOOVIUEHMYLEWMZ-QNGWXLTQSA-N
XLogP7.77
TPSA140.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.46
LogP ≤ 57.77
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-(3-methoxypropoxymethyl)-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-(3-methoxypropoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 70692164) is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-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-(3-methoxypropoxymethyl)-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-(3-methoxypropoxymethyl)-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]2COCCCOC)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OOVIUEHMYLEWMZ-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H52ClN5O7S/c1-5-7-22-49(23-8-6-2)45(54)42-41(46)31(3)51(47-42)40-21-19-35(43(52)48-59(55,56)38-20-18-32-14-9-10-16-34(32)27-38)28-39(40)44(53)50-29-36-17-12-11-15-33(36)26-37(50)30-58-25-13-24-57-4/h9-12,14-21,27-28,37H,5-8,13,22-26,29-30H2,1-4H3,(H,48,52)/t37-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(3-methoxypropoxymethyl)-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-(3-methoxypropoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 842.46 g/mol, XLogP of 7.77, 18 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-(3-methoxypropoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 70692164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).