N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C38H46N6O7S — CID 71611681

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N6O7S/c1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(52(39,49)50)14-16-35(32)51-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t29-/m0/s1
InChIKeyRHSMLUXRXHRGFZ-LJAQVGFWSA-N
MW730.89 g/mol
LogP4.69
Rot. Bonds14

About N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611681) has the molecular formula C38H46N6O7S and a molecular weight of 730.89 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611681
Molecular FormulaC38H46N6O7S
Molecular Weight730.89 g/mol
Exact Mass730.31
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N6O7S/c1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(52(39,49)50)14-16-35(32)51-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t29-/m0/s1
InChIKeyRHSMLUXRXHRGFZ-LJAQVGFWSA-N
XLogP4.69
TPSA177.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.89
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611681) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is RHSMLUXRXHRGFZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H46N6O7S/c1-5-7-17-42(18-8-6-2)38(48)33-19-25(3)44(41-33)34-15-13-28(40-36(46)32-22-30(52(39,49)50)14-16-35(32)51-4)21-31(34)37(47)43-23-27-12-10-9-11-26(27)20-29(43)24-45/h9-16,19,21-22,29,45H,5-8,17-18,20,23-24H2,1-4H3,(H,40,46)(H2,39,49,50)/t29-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 730.89 g/mol, XLogP of 4.69, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxy-5-sulfamoylbenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).