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

C31H39ClN4O4 — CID 71617715

IUPACN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C31H39ClN4O4/c1-5-7-15-34(16-8-6-2)31(39)29-28(32)21(3)36(33-29)27-14-13-25(40-4)18-26(27)30(38)35-19-23-12-10-9-11-22(23)17-24(35)20-37/h9-14,18,24,37H,5-8,15-17,19-20H2,1-4H3/t24-/m0/s1
InChIKeyPMXCGFCMLRZURS-DEOSSOPVSA-N
MW567.13 g/mol
LogP5.44
Rot. Bonds11

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

N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71617715) has the molecular formula C31H39ClN4O4 and a molecular weight of 567.13 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71617715
Molecular FormulaC31H39ClN4O4
Molecular Weight567.13 g/mol
Exact Mass566.27
IUPAC NameN,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIInChI=1S/C31H39ClN4O4/c1-5-7-15-34(16-8-6-2)31(39)29-28(32)21(3)36(33-29)27-14-13-25(40-4)18-26(27)30(38)35-19-23-12-10-9-11-22(23)17-24(35)20-37/h9-14,18,24,37H,5-8,15-17,19-20H2,1-4H3/t24-/m0/s1
InChIKeyPMXCGFCMLRZURS-DEOSSOPVSA-N
XLogP5.44
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide (CID 71617715) is N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(OC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PMXCGFCMLRZURS-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39ClN4O4/c1-5-7-15-34(16-8-6-2)31(39)29-28(32)21(3)36(33-29)27-14-13-25(40-4)18-26(27)30(38)35-19-23-12-10-9-11-22(23)17-24(35)20-37/h9-14,18,24,37H,5-8,15-17,19-20H2,1-4H3/t24-/m0/s1.
What are the key properties of N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 567.13 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methoxyphenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).