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

C30H38N4O4 — CID 71617481

IUPACN,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C30H38N4O4/c1-4-6-14-32(15-7-5-2)30(38)27-16-21(3)34(31-27)28-18-25(36)12-13-26(28)29(37)33-19-23-11-9-8-10-22(23)17-24(33)20-35/h8-13,16,18,24,35-36H,4-7,14-15,17,19-20H2,1-3H3/t24-/m0/s1
InChIKeyYZXOULFSQZHEDM-DEOSSOPVSA-N
MW518.66 g/mol
LogP4.49
Rot. Bonds10

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

N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71617481) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71617481
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC NameN,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C30H38N4O4/c1-4-6-14-32(15-7-5-2)30(38)27-16-21(3)34(31-27)28-18-25(36)12-13-26(28)29(37)33-19-23-11-9-8-10-22(23)17-24(33)20-35/h8-13,16,18,24,35-36H,4-7,14-15,17,19-20H2,1-3H3/t24-/m0/s1
InChIKeyYZXOULFSQZHEDM-DEOSSOPVSA-N
XLogP4.49
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71617481) is N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2cc(O)ccc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is YZXOULFSQZHEDM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-4-6-14-32(15-7-5-2)30(38)27-16-21(3)34(31-27)28-18-25(36)12-13-26(28)29(37)33-19-23-11-9-8-10-22(23)17-24(33)20-35/h8-13,16,18,24,35-36H,4-7,14-15,17,19-20H2,1-3H3/t24-/m0/s1.
What are the key properties of N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[5-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).