(Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane

C67H76N4O10 — CID 161032025

About (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane

(Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane (PubChem CID 161032025) has the molecular formula C67H76N4O10 and a molecular weight of 1097.36 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane
• PubChem CID: 161032025
• Molecular Formula: C67H76N4O10
• Molecular Weight: 1097.36 g/mol
• Exact Mass: 1096.56
• IUPAC Name: (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane
• SMILES: C.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/2C31H34N2O3.C4H4O4.CH4/c2*1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20;5-3(6)1-2-4(7)8;/h2*5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35);1-2H,(H,5,6)(H,7,8);1H4/b;;2-1-;/t2*28-;;/m00../s1
• InChIKey: VYSRGZCUWMPMRA-GQPGSZIFSA-N
• XLogP: 10.39
• TPSA: 223.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.36
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane?

The IUPAC name of (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane (CID 161032025) is (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane.

What is the SMILES notation for (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane?

The canonical SMILES for (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane is C.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane?

The InChIKey is VYSRGZCUWMPMRA-GQPGSZIFSA-N. The full InChI is InChI=1S/2C31H34N2O3.C4H4O4.CH4/c2*1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20;5-3(6)1-2-4(7)8;/h2*5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35);1-2H,(H,5,6)(H,7,8);1H4/b;;2-1-;/t2*28-;;/m00../s1.

What are the key properties of (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane?

(Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane has a molecular weight of 1097.36 g/mol, XLogP of 10.39, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane is sourced from PubChem (CID 161032025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).