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

C42H47N5O5 — CID 71612588

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H47N5O5/c1-4-6-21-45(22-7-5-2)42(51)37-23-29(3)47(44-37)38-20-19-33(43-40(49)28-52-39-18-12-16-30-13-10-11-17-35(30)39)25-36(38)41(50)46-26-32-15-9-8-14-31(32)24-34(46)27-48/h8-20,23,25,34,48H,4-7,21-22,24,26-28H2,1-3H3,(H,43,49)/t34-/m0/s1
InChIKeyJTLPWRFDEDEPQE-UMSFTDKQSA-N
MW701.87 g/mol
LogP6.95
Rot. Bonds14

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612588) has the molecular formula C42H47N5O5 and a molecular weight of 701.87 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)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-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612588
Molecular FormulaC42H47N5O5
Molecular Weight701.87 g/mol
Exact Mass701.36
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H47N5O5/c1-4-6-21-45(22-7-5-2)42(51)37-23-29(3)47(44-37)38-20-19-33(43-40(49)28-52-39-18-12-16-30-13-10-11-17-35(30)39)25-36(38)41(50)46-26-32-15-9-8-14-31(32)24-34(46)27-48/h8-20,23,25,34,48H,4-7,21-22,24,26-28H2,1-3H3,(H,43,49)/t34-/m0/s1
InChIKeyJTLPWRFDEDEPQE-UMSFTDKQSA-N
XLogP6.95
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 56.95
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-naphthalen-1-yloxyacetyl)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-naphthalen-1-yloxyacetyl)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-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612588) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)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-naphthalen-1-yloxyacetyl)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-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3cccc4ccccc34)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-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is JTLPWRFDEDEPQE-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H47N5O5/c1-4-6-21-45(22-7-5-2)42(51)37-23-29(3)47(44-37)38-20-19-33(43-40(49)28-52-39-18-12-16-30-13-10-11-17-35(30)39)25-36(38)41(50)46-26-32-15-9-8-14-31(32)24-34(46)27-48/h8-20,23,25,34,48H,4-7,21-22,24,26-28H2,1-3H3,(H,43,49)/t34-/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-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 701.87 g/mol, XLogP of 6.95, 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-naphthalen-1-yloxyacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).