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

C38H45ClN6O4 — CID 25181390

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIInChI=1S/C38H45ClN6O4/c1-4-6-19-43(20-7-5-2)38(48)36-35(39)26(3)45(42-36)33-18-17-29(41-34(46)25-49-31-15-9-8-10-16-31)22-32(33)37(47)44-24-28-14-12-11-13-27(28)21-30(44)23-40/h8-18,22,30H,4-7,19-21,23-25,40H2,1-3H3,(H,41,46)/t30-/m0/s1
InChIKeyZVGFUPSZBYCCIH-PMERELPUSA-N
MW685.27 g/mol
LogP6.42
Rot. Bonds14

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 25181390) has the molecular formula C38H45ClN6O4 and a molecular weight of 685.27 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
PubChem CID25181390
Molecular FormulaC38H45ClN6O4
Molecular Weight685.27 g/mol
Exact Mass684.32
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIInChI=1S/C38H45ClN6O4/c1-4-6-19-43(20-7-5-2)38(48)36-35(39)26(3)45(42-36)33-18-17-29(41-34(46)25-49-31-15-9-8-10-16-31)22-32(33)37(47)44-24-28-14-12-11-13-27(28)21-30(44)23-40/h8-18,22,30H,4-7,19-21,23-25,40H2,1-3H3,(H,41,46)/t30-/m0/s1
InChIKeyZVGFUPSZBYCCIH-PMERELPUSA-N
XLogP6.42
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.27
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 25181390) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The InChIKey is ZVGFUPSZBYCCIH-PMERELPUSA-N. The full InChI is InChI=1S/C38H45ClN6O4/c1-4-6-19-43(20-7-5-2)38(48)36-35(39)26(3)45(42-36)33-18-17-29(41-34(46)25-49-31-15-9-8-10-16-31)22-32(33)37(47)44-24-28-14-12-11-13-27(28)21-30(44)23-40/h8-18,22,30H,4-7,19-21,23-25,40H2,1-3H3,(H,41,46)/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 685.27 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25181390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).