1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

C121H147BrN16O18S3 — CID 158259841

About 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate

1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (PubChem CID 158259841) has the molecular formula C121H147BrN16O18S3 and a molecular weight of 2289.71 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.

Molecular Properties

• Compound Name: 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
• PubChem CID: 158259841
• Molecular Formula: C121H147BrN16O18S3
• Molecular Weight: 2289.71 g/mol
• Exact Mass: 2286.94
• IUPAC Name: 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)CCN3C(=O)c4ccccc4C3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Br)cc3CC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc(Oc4ccc(C)cc4)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O
• InChI: InChI=1S/C43H49N5O5S.C40H46N6O6S.C38H46BrN5O4S.3H2O/c1-5-7-22-46(23-8-6-2)43(51)40-24-31(4)48(44-40)41-21-18-34(26-39(41)42(50)47-28-33-13-10-9-12-32(33)25-35(47)29-49)45-54(52)38-15-11-14-37(27-38)53-36-19-16-30(3)17-20-36;1-4-6-18-43(19-7-5-2)40(51)35-22-27(3)46(41-35)36-17-16-30(42-53(52)21-20-44-37(48)32-14-10-11-15-33(32)38(44)49)24-34(36)39(50)45-25-29-13-9-8-12-28(29)23-31(45)26-47;1-5-8-18-42(19-9-6-2)38(47)34-20-26(4)44(40-34)35-16-15-31(41-49(48)36-17-14-30(39)21-27(36)7-3)23-33(35)37(46)43-24-29-13-11-10-12-28(29)22-32(43)25-45;;;/h9-21,24,26-27,35,45,49H,5-8,22-23,25,28-29H2,1-4H3;8-17,22,24,31,42,47H,4-7,18-21,23,25-26H2,1-3H3;10-17,20-21,23,32,41,45H,5-9,18-19,22,24-25H2,1-4H3;3*1H2/t35-,54?;31-,53?;32-,49?;;;/m000.../s1
• InChIKey: STSTZYCODFOLKO-XZVLHXPRSA-N
• XLogP: 17.94
• TPSA: 464.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.71
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?

The IUPAC name of 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate (CID 158259841) is 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate.

What is the SMILES notation for 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?

The canonical SMILES for 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)CCN3C(=O)c4ccccc4C3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3ccc(Br)cc3CC)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)c3cccc(Oc4ccc(C)cc4)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.O.O.O.

What is the InChIKey of 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?

The InChIKey is STSTZYCODFOLKO-XZVLHXPRSA-N. The full InChI is InChI=1S/C43H49N5O5S.C40H46N6O6S.C38H46BrN5O4S.3H2O/c1-5-7-22-46(23-8-6-2)43(51)40-24-31(4)48(44-40)41-21-18-34(26-39(41)42(50)47-28-33-13-10-9-12-32(33)25-35(47)29-49)45-54(52)38-15-11-14-37(27-38)53-36-19-16-30(3)17-20-36;1-4-6-18-43(19-7-5-2)40(51)35-22-27(3)46(41-35)36-17-16-30(42-53(52)21-20-44-37(48)32-14-10-11-15-33(32)38(44)49)24-34(36)39(50)45-25-29-13-9-8-12-28(29)23-31(45)26-47;1-5-8-18-42(19-9-6-2)38(47)34-20-26(4)44(40-34)35-16-15-31(41-49(48)36-17-14-30(39)21-27(36)7-3)23-33(35)37(46)43-24-29-13-11-10-12-28(29)22-32(43)25-45;;;/h9-21,24,26-27,35,45,49H,5-8,22-23,25,28-29H2,1-4H3;8-17,22,24,31,42,47H,4-7,18-21,23,25-26H2,1-3H3;10-17,20-21,23,32,41,45H,5-9,18-19,22,24-25H2,1-4H3;3*1H2/t35-,54?;31-,53?;32-,49?;;;/m000.../s1.

What are the key properties of 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate?

1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate has a molecular weight of 2289.71 g/mol, XLogP of 17.94, 44 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-bromo-2-ethylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[3-(4-methylphenoxy)phenyl]sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide;trihydrate is sourced from PubChem (CID 158259841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).