N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane

C125H149FN16O14S — CID 159697163

About N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane

N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane (PubChem CID 159697163) has the molecular formula C125H149FN16O14S and a molecular weight of 2150.73 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane
• PubChem CID: 159697163
• Molecular Formula: C125H149FN16O14S
• Molecular Weight: 2150.73 g/mol
• Exact Mass: 2149.11
• IUPAC Name: N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane
• SMILES: C.C.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCSc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3c(C)[nH]c4c(F)cccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C43H49N5O4S.C41H47FN6O4.C39H45N5O6.2CH4/c1-4-6-21-46(22-7-5-2)43(52)39-24-30(3)48(45-39)40-19-17-35(44-41(50)20-23-53-37-18-16-31-12-8-9-14-33(31)26-37)27-38(40)42(51)47-28-34-15-11-10-13-32(34)25-36(47)29-49;1-5-7-18-46(19-8-6-2)41(52)36-20-26(3)48(45-36)37-17-16-30(44-38(50)23-33-27(4)43-39-32(33)14-11-15-35(39)42)22-34(37)40(51)47-24-29-13-10-9-12-28(29)21-31(47)25-49;1-4-6-18-42(19-7-5-2)39(48)32-20-26(3)44(41-32)33-17-16-29(40-37(46)36-25-49-34-14-10-11-15-35(34)50-36)22-31(33)38(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45;;/h8-19,24,26-27,36,49H,4-7,20-23,25,28-29H2,1-3H3,(H,44,50);9-17,20,22,31,43,49H,5-8,18-19,21,23-25H2,1-4H3,(H,44,50);8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46);2*1H4/t36-;31-;30-,36-;;/m000../s1
• InChIKey: MXDRBEGWEQZPHM-ZAYWOLRESA-N
• XLogP: 21.78
• TPSA: 357.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.73
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane?

The IUPAC name of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane (CID 159697163) is N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane.

What is the SMILES notation for N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane?

The canonical SMILES for N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane is C.C.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CCSc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3c(C)[nH]c4c(F)cccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane?

The InChIKey is MXDRBEGWEQZPHM-ZAYWOLRESA-N. The full InChI is InChI=1S/C43H49N5O4S.C41H47FN6O4.C39H45N5O6.2CH4/c1-4-6-21-46(22-7-5-2)43(52)39-24-30(3)48(45-39)40-19-17-35(44-41(50)20-23-53-37-18-16-31-12-8-9-14-33(31)26-37)27-38(40)42(51)47-28-34-15-11-10-13-32(34)25-36(47)29-49;1-5-7-18-46(19-8-6-2)41(52)36-20-26(3)48(45-36)37-17-16-30(44-38(50)23-33-27(4)43-39-32(33)14-11-15-35(39)42)22-34(37)40(51)47-24-29-13-10-9-12-28(29)21-31(47)25-49;1-4-6-18-42(19-7-5-2)39(48)32-20-26(3)44(41-32)33-17-16-29(40-37(46)36-25-49-34-14-10-11-15-35(34)50-36)22-31(33)38(47)43-23-28-13-9-8-12-27(28)21-30(43)24-45;;/h8-19,24,26-27,36,49H,4-7,20-23,25,28-29H2,1-3H3,(H,44,50);9-17,20,22,31,43,49H,5-8,18-19,21,23-25H2,1-4H3,(H,44,50);8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46);2*1H4/t36-;31-;30-,36-;;/m000../s1.

What are the key properties of N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane?

N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane has a molecular weight of 2150.73 g/mol, XLogP of 21.78, 40 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-[[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]amino]-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-naphthalen-2-ylsulfanylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide;methane is sourced from PubChem (CID 159697163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).