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

C38H46N6O4 — CID 71617600

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71617600) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71617600
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C38H46N6O4/c1-5-7-19-42(20-8-6-2)37(47)34-21-27(4)44(41-34)35-18-17-31(40-38(48)39-30-15-13-26(3)14-16-30)23-33(35)36(46)43-24-29-12-10-9-11-28(29)22-32(43)25-45/h9-18,21,23,32,45H,5-8,19-20,22,24-25H2,1-4H3,(H2,39,40,48)/t32-/m0/s1
• InChIKey: RKAJLTALHVZGMR-YTTGMZPUSA-N
• XLogP: 6.73
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(4-methylphenyl)carbamoylamino]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-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 71617600) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]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-[(4-methylphenyl)carbamoylamino]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-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(C)cc3)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-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is RKAJLTALHVZGMR-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-5-7-19-42(20-8-6-2)37(47)34-21-27(4)44(41-34)35-18-17-31(40-38(48)39-30-15-13-26(3)14-16-30)23-33(35)36(46)43-24-29-12-10-9-11-28(29)22-32(43)25-45/h9-18,21,23,32,45H,5-8,19-20,22,24-25H2,1-4H3,(H2,39,40,48)/t32-/m0/s1.

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 6.73, 12 rotatable bonds, 3 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-[(4-methylphenyl)carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).