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

C₄₀H₄₈N₆O₆S — CID 162308321

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate (PubChem CID 162308321) has the molecular formula C₄₀H₄₈N₆O₆S and a molecular weight of 740.93 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
• PubChem CID: 162308321
• Molecular Formula: C₄₀H₄₈N₆O₆S
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.34
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O
• InChI: InChI=1S/C40H46N6O5S.H2O/c1-5-7-20-44(21-8-6-2)40(49)35-22-27(3)46(41-35)36-19-18-32(43-52(50)38-28(4)51-42-37(38)29-14-10-9-11-15-29)24-34(36)39(48)45-25-31-17-13-12-16-30(31)23-33(45)26-47;/h9-19,22,24,33,43,47H,5-8,20-21,23,25-26H2,1-4H3;1H2/t33-,52?;/m0./s1
• InChIKey: BPFGHSSAEWMMJC-VYCCGPGJSA-N
• XLogP: 6.06
• TPSA: 165.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate (CID 162308321) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate.

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

The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3c(-c4ccccc4)noc3C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.

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

The InChIKey is BPFGHSSAEWMMJC-VYCCGPGJSA-N. The full InChI is InChI=1S/C40H46N6O5S.H2O/c1-5-7-20-44(21-8-6-2)40(49)35-22-27(3)46(41-35)36-19-18-32(43-52(50)38-28(4)51-42-37(38)29-14-10-9-11-15-29)24-34(36)39(48)45-25-31-17-13-12-16-30(31)23-33(45)26-47;/h9-19,22,24,33,43,47H,5-8,20-21,23,25-26H2,1-4H3;1H2/t33-,52?;/m0./s1.

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate has a molecular weight of 740.93 g/mol, XLogP of 6.06, 14 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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate is sourced from PubChem (CID 162308321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162308321 — identifiers, structure, computed properties (public domain)

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