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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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

C124H141N15O15S — CID 159227908

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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 (PubChem CID 159227908) has the molecular formula C124H141N15O15S and a molecular weight of 2113.65 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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.

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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
• PubChem CID: 159227908
• Molecular Formula: C124H141N15O15S
• Molecular Weight: 2113.65 g/mol
• Exact Mass: 2112.05
• 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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
• SMILES: 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)COc3ccc4ccccc4c3)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.C42H47N5O5.C39H45N5O6/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;1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-17-34(43-40(49)28-52-36-18-16-30-12-8-9-14-32(30)24-36)25-37(39)41(50)46-26-33-15-11-10-13-31(33)23-35(46)27-48;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);8-19,22,24-25,35,48H,4-7,20-21,23,26-28H2,1-3H3,(H,43,49);8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t36-;35-;30-,36-/m000/s1
• InChIKey: KSNGPLMCJXJGRE-ATKCGMAOSA-N
• XLogP: 20.57
• TPSA: 351.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2113.65
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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?

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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 (CID 159227908) 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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.

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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?

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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 is 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)COc3ccc4ccccc4c3)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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?

The InChIKey is KSNGPLMCJXJGRE-ATKCGMAOSA-N. The full InChI is InChI=1S/C43H49N5O4S.C42H47N5O5.C39H45N5O6/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;1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-17-34(43-40(49)28-52-36-18-16-30-12-8-9-14-32(30)24-36)25-37(39)41(50)46-26-33-15-11-10-13-31(33)23-35(46)27-48;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);8-19,22,24-25,35,48H,4-7,20-21,23,26-28H2,1-3H3,(H,43,49);8-17,20,22,30,36,45H,4-7,18-19,21,23-25H2,1-3H3,(H,40,46)/t36-;35-;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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?

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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 has a molecular weight of 2113.65 g/mol, XLogP of 20.57, 41 rotatable bonds, 6 hydrogen bond donors, and 22 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-yloxyacetyl)amino]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 is sourced from PubChem (CID 159227908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).