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

C39H44N6O5 — CID 78132657

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

1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 78132657) has the molecular formula C39H44N6O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 78132657
• Molecular Formula: C39H44N6O5
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.34
• IUPAC Name: 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C39H44N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-26(3)45(41-34)35-17-16-29(40-37(47)23-33-31-14-10-11-15-36(31)50-42-33)22-32(35)38(48)44-24-28-13-9-8-12-27(28)21-30(44)25-46/h8-17,20,22,30,46H,4-7,18-19,21,23-25H2,1-3H3,(H,40,47)
• InChIKey: CKPUHIIQRUKVAL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 133.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 78132657) is 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

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

The InChIKey is CKPUHIIQRUKVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-26(3)45(41-34)35-17-16-29(40-37(47)23-33-31-14-10-11-15-36(31)50-42-33)22-32(35)38(48)44-24-28-13-9-8-12-27(28)21-30(44)25-46/h8-17,20,22,30,46H,4-7,18-19,21,23-25H2,1-3H3,(H,40,47).

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

1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 676.82 g/mol, XLogP of 6.10, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78132657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).