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

C39H47N5O6 — CID 71611400

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47N5O6/c1-5-7-18-42(19-8-6-2)39(48)35-20-27(3)44(41-35)36-17-16-30(40-37(46)26-50-33-15-11-14-32(23-33)49-4)22-34(36)38(47)43-24-29-13-10-9-12-28(29)21-31(43)25-45/h9-17,20,22-23,31,45H,5-8,18-19,21,24-26H2,1-4H3,(H,40,46)/t31-/m0/s1
InChIKeyKCRHXPBQDFEXEV-HKBQPEDESA-N
MW681.83 g/mol
LogP5.81
Rot. Bonds15

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611400) has the molecular formula C39H47N5O6 and a molecular weight of 681.83 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)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-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611400
Molecular FormulaC39H47N5O6
Molecular Weight681.83 g/mol
Exact Mass681.35
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccc(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H47N5O6/c1-5-7-18-42(19-8-6-2)39(48)35-20-27(3)44(41-35)36-17-16-30(40-37(46)26-50-33-15-11-14-32(23-33)49-4)22-34(36)38(47)43-24-29-13-10-9-12-28(29)21-31(43)25-45/h9-17,20,22-23,31,45H,5-8,18-19,21,24-26H2,1-4H3,(H,40,46)/t31-/m0/s1
InChIKeyKCRHXPBQDFEXEV-HKBQPEDESA-N
XLogP5.81
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)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-(3-methoxyphenoxy)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-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611400) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)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-(3-methoxyphenoxy)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-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccc(OC)c3)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-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is KCRHXPBQDFEXEV-HKBQPEDESA-N. The full InChI is InChI=1S/C39H47N5O6/c1-5-7-18-42(19-8-6-2)39(48)35-20-27(3)44(41-35)36-17-16-30(40-37(46)26-50-33-15-11-14-32(23-33)49-4)22-34(36)38(47)43-24-29-13-10-9-12-28(29)21-31(43)25-45/h9-17,20,22-23,31,45H,5-8,18-19,21,24-26H2,1-4H3,(H,40,46)/t31-/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-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 681.83 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-methoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).