N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C38H46N4O5 — CID 71612307

IUPACN,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(OC)cccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O5/c1-6-8-19-40(20-9-7-2)38(45)32-21-26(3)42(39-32)33-18-17-28(36-34(46-4)15-12-16-35(36)47-5)23-31(33)37(44)41-24-29-14-11-10-13-27(29)22-30(41)25-43/h10-18,21,23,30,43H,6-9,19-20,22,24-25H2,1-5H3/t30-/m0/s1
InChIKeyUXTQYZNAZWSVBN-PMERELPUSA-N
MW638.81 g/mol
LogP6.47
Rot. Bonds13

About N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612307) has the molecular formula C38H46N4O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612307
Molecular FormulaC38H46N4O5
Molecular Weight638.81 g/mol
Exact Mass638.35
IUPAC NameN,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(OC)cccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O5/c1-6-8-19-40(20-9-7-2)38(45)32-21-26(3)42(39-32)33-18-17-28(36-34(46-4)15-12-16-35(36)47-5)23-31(33)37(44)41-24-29-14-11-10-13-27(29)22-30(41)25-43/h10-18,21,23,30,43H,6-9,19-20,22,24-25H2,1-5H3/t30-/m0/s1
InChIKeyUXTQYZNAZWSVBN-PMERELPUSA-N
XLogP6.47
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612307) is N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-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-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(OC)cccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is UXTQYZNAZWSVBN-PMERELPUSA-N. The full InChI is InChI=1S/C38H46N4O5/c1-6-8-19-40(20-9-7-2)38(45)32-21-26(3)42(39-32)33-18-17-28(36-34(46-4)15-12-16-35(36)47-5)23-31(33)37(44)41-24-29-14-11-10-13-27(29)22-30(41)25-43/h10-18,21,23,30,43H,6-9,19-20,22,24-25H2,1-5H3/t30-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 638.81 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(2,6-dimethoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).