N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

C38H47N5O5 — CID 123351225

About N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123351225) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123351225
• Molecular Formula: C38H47N5O5
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.36
• IUPAC Name: N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(O)N2Cc3ccccc3CC2O)n1
• InChI: InChI=1S/C38H47N5O5/c1-5-7-20-41(21-8-6-2)38(47)32-22-26(3)43(40-32)33-19-18-30(39-36(45)35(48-4)27-14-10-9-11-15-27)24-31(33)37(46)42-25-29-17-13-12-16-28(29)23-34(42)44/h9-19,22,24,34-35,37,44,46H,5-8,20-21,23,25H2,1-4H3,(H,39,45)
• InChIKey: MAFLPHBNRFKDMD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 120.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 123351225) is N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(OC)c3ccccc3)cc2C(O)N2Cc3ccccc3CC2O)n1.

What is the InChIKey of N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MAFLPHBNRFKDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5/c1-5-7-20-41(21-8-6-2)38(47)32-22-26(3)43(40-32)33-19-18-30(39-36(45)35(48-4)27-14-10-9-11-15-27)24-31(33)37(46)42-25-29-17-13-12-16-28(29)23-34(42)44/h9-19,22,24,34-35,37,44,46H,5-8,20-21,23,25H2,1-4H3,(H,39,45).

What are the key properties of N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 653.82 g/mol, XLogP of 5.92, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123351225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).