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

C35H43N5O4 — CID 71612181

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

N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612181) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71612181
• Molecular Formula: C35H43N5O4
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.33
• IUPAC Name: N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(C)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C35H43N5O4/c1-6-8-16-38(17-9-7-2)35(43)31-18-23(3)40(36-31)32-15-14-27(33-24(4)37-44-25(33)5)20-30(32)34(42)39-21-28-13-11-10-12-26(28)19-29(39)22-41/h10-15,18,20,29,41H,6-9,16-17,19,21-22H2,1-5H3/t29-/m0/s1
• InChIKey: IUXMQLGSJPJOIS-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 104.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612181) is N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3c(C)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

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

The InChIKey is IUXMQLGSJPJOIS-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-6-8-16-38(17-9-7-2)35(43)31-18-23(3)40(36-31)32-15-14-27(33-24(4)37-44-25(33)5)20-30(32)34(42)39-21-28-13-11-10-12-26(28)19-29(39)22-41/h10-15,18,20,29,41H,6-9,16-17,19,21-22H2,1-5H3/t29-/m0/s1.

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

N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).