4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one

C66H70N8O12S2 — CID 87612606

IUPAC4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one
SMILESCCCCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)N3CCCCC3CO)C2)c(=O)o1.O=C(Nc1ccc(CO)cc1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C35H32N4O5S.C31H38N4O7S/c40-24-25-16-18-29(19-17-25)37-34(41)30-23-38(35(42)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27)21-22-39(30)45(43,44)31-15-7-13-28-14-8-20-36-33(28)31;1-2-3-4-12-24-14-15-25(31(39)42-24)29(37)33-18-19-35(26(20-33)30(38)34-17-6-5-11-23(34)21-36)43(40,41)27-13-7-9-22-10-8-16-32-28(22)27/h1-20,30,32,40H,21-24H2,(H,37,41);7-10,13-16,23,26,36H,2-6,11-12,17-21H2,1H3
InChIKeyOKQGLOXMTSPXNM-UHFFFAOYSA-N
MW1231.46 g/mol
LogP7.21
Rot. Bonds17

About 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one

4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one (PubChem CID 87612606) has the molecular formula C66H70N8O12S2 and a molecular weight of 1231.46 g/mol. Its IUPAC name is 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one.

Molecular Properties

Compound Name4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one
PubChem CID87612606
Molecular FormulaC66H70N8O12S2
Molecular Weight1231.46 g/mol
Exact Mass1230.46
IUPAC Name4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one
SMILESCCCCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)N3CCCCC3CO)C2)c(=O)o1.O=C(Nc1ccc(CO)cc1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C35H32N4O5S.C31H38N4O7S/c40-24-25-16-18-29(19-17-25)37-34(41)30-23-38(35(42)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27)21-22-39(30)45(43,44)31-15-7-13-28-14-8-20-36-33(28)31;1-2-3-4-12-24-14-15-25(31(39)42-24)29(37)33-18-19-35(26(20-33)30(38)34-17-6-5-11-23(34)21-36)43(40,41)27-13-7-9-22-10-8-16-32-28(22)27/h1-20,30,32,40H,21-24H2,(H,37,41);7-10,13-16,23,26,36H,2-6,11-12,17-21H2,1H3
InChIKeyOKQGLOXMTSPXNM-UHFFFAOYSA-N
XLogP7.21
TPSA261.24 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.46
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one?
The IUPAC name of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one (CID 87612606) is 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one.
What is the SMILES notation for 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one?
The canonical SMILES for 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one is CCCCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)C(C(=O)N3CCCCC3CO)C2)c(=O)o1.O=C(Nc1ccc(CO)cc1)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one?
The InChIKey is OKQGLOXMTSPXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5S.C31H38N4O7S/c40-24-25-16-18-29(19-17-25)37-34(41)30-23-38(35(42)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27)21-22-39(30)45(43,44)31-15-7-13-28-14-8-20-36-33(28)31;1-2-3-4-12-24-14-15-25(31(39)42-24)29(37)33-18-19-35(26(20-33)30(38)34-17-6-5-11-23(34)21-36)43(40,41)27-13-7-9-22-10-8-16-32-28(22)27/h1-20,30,32,40H,21-24H2,(H,37,41);7-10,13-16,23,26,36H,2-6,11-12,17-21H2,1H3.
What are the key properties of 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one?
4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one has a molecular weight of 1231.46 g/mol, XLogP of 7.21, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diphenylacetyl)-N-[4-(hydroxymethyl)phenyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide;3-[3-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-quinolin-8-ylsulfonylpiperazine-1-carbonyl]-6-pentylpyran-2-one is sourced from PubChem (CID 87612606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).