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

C37H43ClN4O4 — CID 71611634

IUPACN,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(Cl)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H43ClN4O4/c1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(31-22-29(38)14-16-35(31)46-4)21-32(34)36(44)41-23-28-12-10-9-11-26(28)20-30(41)24-43/h9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t30-/m0/s1
InChIKeyYYAFNBKXYABRJA-PMERELPUSA-N
MW643.23 g/mol
LogP7.11
Rot. Bonds12

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

N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611634) has the molecular formula C37H43ClN4O4 and a molecular weight of 643.23 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611634
Molecular FormulaC37H43ClN4O4
Molecular Weight643.23 g/mol
Exact Mass642.30
IUPAC NameN,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(Cl)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H43ClN4O4/c1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(31-22-29(38)14-16-35(31)46-4)21-32(34)36(44)41-23-28-12-10-9-11-26(28)20-30(41)24-43/h9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t30-/m0/s1
InChIKeyYYAFNBKXYABRJA-PMERELPUSA-N
XLogP7.11
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.23
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611634) is N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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(-c3cc(Cl)ccc3OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is YYAFNBKXYABRJA-PMERELPUSA-N. The full InChI is InChI=1S/C37H43ClN4O4/c1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(31-22-29(38)14-16-35(31)46-4)21-32(34)36(44)41-23-28-12-10-9-11-26(28)20-30(41)24-43/h9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t30-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 643.23 g/mol, XLogP of 7.11, 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-[4-(5-chloro-2-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).