N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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

C121H146N16O20S3 — CID 157164438

About N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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

N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 157164438) has the molecular formula C121H146N16O20S3 and a molecular weight of 2240.79 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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: N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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: 157164438
• Molecular Formula: C121H146N16O20S3
• Molecular Weight: 2240.79 g/mol
• Exact Mass: 2239.01
• IUPAC Name: N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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)c3ccc4c(c3)OCCO4)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.C38H45N5O6S.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;1-4-6-16-41(17-7-5-2)38(46)33-20-26(3)43(39-33)34-14-12-29(40-50(47)31-13-15-35-36(23-31)49-19-18-48-35)22-32(34)37(45)42-24-28-11-9-8-10-27(28)21-30(42)25-44;;;/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;8-15,20,22-23,30,40,44H,4-7,16-19,21,24-25H2,1-3H3;3*1H2/t35-,54?;31-,53?;30-,50?;;;/m000.../s1
• InChIKey: KPWPWXGBXGPKOV-YPFJVFDASA-N
• XLogP: 16.39
• TPSA: 482.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.79
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 157164438) is N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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)c3ccc4c(c3)OCCO4)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 N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 KPWPWXGBXGPKOV-YPFJVFDASA-N. The full InChI is InChI=1S/C43H49N5O5S.C40H46N6O6S.C38H45N5O6S.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;1-4-6-16-41(17-7-5-2)38(46)33-20-26(3)43(39-33)34-14-12-29(40-50(47)31-13-15-35-36(23-31)49-19-18-48-35)22-32(34)37(45)42-24-28-11-9-8-10-27(28)21-30(42)25-44;;;/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;8-15,20,22-23,30,40,44H,4-7,16-19,21,24-25H2,1-3H3;3*1H2/t35-,54?;31-,53?;30-,50?;;;/m000.../s1.

What are the key properties of N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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?

N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 2240.79 g/mol, XLogP of 16.39, 43 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-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 157164438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).