N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C86H101N11O10 — CID 160811819

About N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 160811819) has the molecular formula C86H101N11O10 and a molecular weight of 1448.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 160811819
• Molecular Formula: C86H101N11O10
• Molecular Weight: 1448.82 g/mol
• Exact Mass: 1447.77
• IUPAC Name: N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C43H52N6O6.C43H49N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-5-7-21-46(22-8-6-2)43(52)39-23-29(3)48(45-39)40-20-19-36(44-41(50)30(4)32-18-17-31-13-9-10-14-33(31)24-32)26-38(40)42(51)47-27-35-16-12-11-15-34(35)25-37(47)28-49/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);9-20,23-24,26,30,37,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t32?,35-;30?,37-/m00/s1
• InChIKey: SEJVVZDUSKXKEO-OZDSTJLRSA-N
• XLogP: 13.85
• TPSA: 245.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.82
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 160811819) is N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is SEJVVZDUSKXKEO-OZDSTJLRSA-N. The full InChI is InChI=1S/C43H52N6O6.C43H49N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-5-7-21-46(22-8-6-2)43(52)39-23-29(3)48(45-39)40-20-19-36(44-41(50)30(4)32-18-17-31-13-9-10-14-33(31)24-32)26-38(40)42(51)47-27-35-16-12-11-15-34(35)25-37(47)28-49/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);9-20,23-24,26,30,37,49H,5-8,21-22,25,27-28H2,1-4H3,(H,44,50)/t32?,35-;30?,37-/m00/s1.

What are the key properties of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1448.82 g/mol, XLogP of 13.85, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-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-ylpropanoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160811819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).