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

C37H44N4O4 — CID 71611219

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H44N4O4/c1-5-7-18-39(19-8-6-2)37(44)34-20-26(3)41(38-34)35-17-16-29(28-14-11-15-32(22-28)45-4)23-33(35)36(43)40-24-30-13-10-9-12-27(30)21-31(40)25-42/h9-17,20,22-23,31,42H,5-8,18-19,21,24-25H2,1-4H3/t31-/m0/s1
InChIKeyTZLAPSWSMURGKR-HKBQPEDESA-N
MW608.78 g/mol
LogP6.46
Rot. Bonds12

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611219) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611219
Molecular FormulaC37H44N4O4
Molecular Weight608.78 g/mol
Exact Mass608.34
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H44N4O4/c1-5-7-18-39(19-8-6-2)37(44)34-20-26(3)41(38-34)35-17-16-29(28-14-11-15-32(22-28)45-4)23-33(35)36(43)40-24-30-13-10-9-12-27(30)21-31(40)25-42/h9-17,20,22-23,31,42H,5-8,18-19,21,24-25H2,1-4H3/t31-/m0/s1
InChIKeyTZLAPSWSMURGKR-HKBQPEDESA-N
XLogP6.46
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 71611219) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC)c3)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-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is TZLAPSWSMURGKR-HKBQPEDESA-N. The full InChI is InChI=1S/C37H44N4O4/c1-5-7-18-39(19-8-6-2)37(44)34-20-26(3)41(38-34)35-17-16-29(28-14-11-15-32(22-28)45-4)23-33(35)36(43)40-24-30-13-10-9-12-27(30)21-31(40)25-42/h9-17,20,22-23,31,42H,5-8,18-19,21,24-25H2,1-4H3/t31-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 608.78 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methoxyphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).