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

C43H51N5O6S — CID 159459646

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate (PubChem CID 159459646) has the molecular formula C43H51N5O6S and a molecular weight of 765.98 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]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-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
• PubChem CID: 159459646
• Molecular Formula: C43H51N5O6S
• Molecular Weight: 765.98 g/mol
• Exact Mass: 765.36
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccccc4C)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O
• InChI: InChI=1S/C43H49N5O5S.H2O/c1-5-7-23-46(24-8-6-2)43(51)39-25-31(4)48(44-39)40-22-17-34(27-38(40)42(50)47-28-33-15-11-10-14-32(33)26-35(47)29-49)45-54(52)37-20-18-36(19-21-37)53-41-16-12-9-13-30(41)3;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;1H2/t35-,54?;/m0./s1
• InChIKey: BSWFQTVRNQAIKM-CYKQAVPVSA-N
• XLogP: 7.19
• TPSA: 148.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.98
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-methylphenoxy)phenyl]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-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate (CID 159459646) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]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-[[4-(2-methylphenoxy)phenyl]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-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Oc4ccccc4C)cc3)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-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

The InChIKey is BSWFQTVRNQAIKM-CYKQAVPVSA-N. The full InChI is InChI=1S/C43H49N5O5S.H2O/c1-5-7-23-46(24-8-6-2)43(51)39-25-31(4)48(44-39)40-22-17-34(27-38(40)42(50)47-28-33-15-11-10-14-32(33)26-35(47)29-49)45-54(52)37-20-18-36(19-21-37)53-41-16-12-9-13-30(41)3;/h9-22,25,27,35,45,49H,5-8,23-24,26,28-29H2,1-4H3;1H2/t35-,54?;/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-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate?

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate has a molecular weight of 765.98 g/mol, XLogP of 7.19, 15 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;hydrate is sourced from PubChem (CID 159459646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).