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

C38H46N6O5 — CID 78135780

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135780) has the molecular formula C38H46N6O5 and a molecular weight of 666.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 78135780
• Molecular Formula: C38H46N6O5
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.35
• IUPAC Name: N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C38H46N6O5/c1-5-7-19-42(20-8-6-2)37(47)33-21-26(3)44(41-33)34-18-17-29(39-38(48)40-32-15-11-12-16-35(32)49-4)23-31(34)36(46)43-24-28-14-10-9-13-27(28)22-30(43)25-45/h9-18,21,23,30,45H,5-8,19-20,22,24-25H2,1-4H3,(H2,39,40,48)
• InChIKey: BFQYMYCOGIRPNS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)carbamoylamino]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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 78135780) is N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]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-methoxyphenyl)carbamoylamino]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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccccc3OC)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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is BFQYMYCOGIRPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O5/c1-5-7-19-42(20-8-6-2)37(47)33-21-26(3)44(41-33)34-18-17-29(39-38(48)40-32-15-11-12-16-35(32)49-4)23-31(34)36(46)43-24-28-14-10-9-13-27(28)22-30(43)25-45/h9-18,21,23,30,45H,5-8,19-20,22,24-25H2,1-4H3,(H2,39,40,48).

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

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 666.82 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).