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

C42H47N5O4 — CID 71612089

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H47N5O4/c1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-18-35(43-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)46-27-34-15-11-10-14-33(34)25-36(46)28-48/h8-19,22-23,26,36,48H,4-7,20-21,24-25,27-28H2,1-3H3,(H,43,49)/t36-/m0/s1
InChIKeyPFROWBKHCBAAOF-BHVANESWSA-N
MW685.87 g/mol
LogP7.12
Rot. Bonds13

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612089) has the molecular formula C42H47N5O4 and a molecular weight of 685.87 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)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-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71612089
Molecular FormulaC42H47N5O4
Molecular Weight685.87 g/mol
Exact Mass685.36
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H47N5O4/c1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-18-35(43-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)46-27-34-15-11-10-14-33(34)25-36(46)28-48/h8-19,22-23,26,36,48H,4-7,20-21,24-25,27-28H2,1-3H3,(H,43,49)/t36-/m0/s1
InChIKeyPFROWBKHCBAAOF-BHVANESWSA-N
XLogP7.12
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2-ylacetyl)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-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612089) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)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-2-ylacetyl)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-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)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-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PFROWBKHCBAAOF-BHVANESWSA-N. The full InChI is InChI=1S/C42H47N5O4/c1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-18-35(43-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)46-27-34-15-11-10-14-33(34)25-36(46)28-48/h8-19,22-23,26,36,48H,4-7,20-21,24-25,27-28H2,1-3H3,(H,43,49)/t36-/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-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 685.87 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).