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

C39H47N5O5 — CID 71611824

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47N5O5/c1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45/h9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46)/t32-/m0/s1
InChIKeyQXHHBIUUVDDLJK-YTTGMZPUSA-N
MW665.84 g/mol
LogP5.97
Rot. Bonds14

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611824) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611824
Molecular FormulaC39H47N5O5
Molecular Weight665.84 g/mol
Exact Mass665.36
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47N5O5/c1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45/h9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46)/t32-/m0/s1
InChIKeyQXHHBIUUVDDLJK-YTTGMZPUSA-N
XLogP5.97
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611824) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QXHHBIUUVDDLJK-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H47N5O5/c1-5-7-19-42(20-8-6-2)39(48)35-21-27(3)44(41-35)36-18-15-31(40-37(46)22-28-13-16-33(49-4)17-14-28)24-34(36)38(47)43-25-30-12-10-9-11-29(30)23-32(43)26-45/h9-18,21,24,32,45H,5-8,19-20,22-23,25-26H2,1-4H3,(H,40,46)/t32-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 665.84 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).