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

C36H42ClN5O4 — CID 123554436

IUPACN,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(OC)nc3)cc2C(=O)N2Cc3ccccc3CC2CO)c(C)c1Cl
InChIInChI=1S/C36H42ClN5O4/c1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-15-13-26(27-14-16-32(46-4)38-21-27)20-30(31)35(44)41-22-28-12-10-9-11-25(28)19-29(41)23-43/h9-16,20-21,29,43H,5-8,17-19,22-23H2,1-4H3
InChIKeyYBJUZQFGUFNYEQ-UHFFFAOYSA-N
MW644.22 g/mol
LogP6.51
Rot. Bonds12

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

N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123554436) has the molecular formula C36H42ClN5O4 and a molecular weight of 644.22 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123554436
Molecular FormulaC36H42ClN5O4
Molecular Weight644.22 g/mol
Exact Mass643.29
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(OC)nc3)cc2C(=O)N2Cc3ccccc3CC2CO)c(C)c1Cl
InChIInChI=1S/C36H42ClN5O4/c1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-15-13-26(27-14-16-32(46-4)38-21-27)20-30(31)35(44)41-22-28-12-10-9-11-25(28)19-29(41)23-43/h9-16,20-21,29,43H,5-8,17-19,22-23H2,1-4H3
InChIKeyYBJUZQFGUFNYEQ-UHFFFAOYSA-N
XLogP6.51
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.22
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 123554436) is N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(-c3ccc(OC)nc3)cc2C(=O)N2Cc3ccccc3CC2CO)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is YBJUZQFGUFNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O4/c1-5-7-17-40(18-8-6-2)36(45)34-33(37)24(3)42(39-34)31-15-13-26(27-14-16-32(46-4)38-21-27)20-30(31)35(44)41-22-28-12-10-9-11-25(28)19-29(41)23-43/h9-16,20-21,29,43H,5-8,17-19,22-23H2,1-4H3.
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 644.22 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123554436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).