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

C45H51N5O6 — CID 78132832

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78132832) has the molecular formula C45H51N5O6 and a molecular weight of 757.93 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132832
• Molecular Formula: C45H51N5O6
• Molecular Weight: 757.93 g/mol
• Exact Mass: 757.38
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C45H51N5O6/c1-4-6-23-48(24-7-5-2)45(54)41-25-32(3)50(47-41)42-22-17-36(27-40(42)44(53)49-28-35-16-12-11-15-34(35)26-37(49)29-51)46-43(52)31-56-39-20-18-38(19-21-39)55-30-33-13-9-8-10-14-33/h8-22,25,27,37,51H,4-7,23-24,26,28-31H2,1-3H3,(H,46,52)
• InChIKey: MEGUHXGWJLUEBI-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.93
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78132832) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccc(OCc4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is MEGUHXGWJLUEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N5O6/c1-4-6-23-48(24-7-5-2)45(54)41-25-32(3)50(47-41)42-22-17-36(27-40(42)44(53)49-28-35-16-12-11-15-34(35)26-37(49)29-51)46-43(52)31-56-39-20-18-38(19-21-39)55-30-33-13-9-8-10-14-33/h8-22,25,27,37,51H,4-7,23-24,26,28-31H2,1-3H3,(H,46,52).

What are the key properties of N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 757.93 g/mol, XLogP of 7.38, 17 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-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).