6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one

C55H66ClN7O8 — CID 142993387

IUPAC6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one
SMILESC=C(O/N=C(\C)CNCCN1CCCC1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.C=C(O/N=C/C)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O.CC.COC(=O)CC(N)CC(=O)OC
InChIInChI=1S/C26H29ClN4O2.C20H18N2O2.C7H13NO4.C2H6/c1-18(17-28-12-15-31-13-6-7-14-31)30-33-19(2)24-25(20-8-4-3-5-9-20)22-16-21(27)10-11-23(22)29-26(24)32;1-4-21-24-14(3)18-19(15-8-6-5-7-9-15)16-12-13(2)10-11-17(16)22-20(18)23;1-11-6(9)3-5(8)4-7(10)12-2;1-2/h3-5,8-11,16,28H,2,6-7,12-15,17H2,1H3,(H,29,32);4-12H,3H2,1-2H3,(H,22,23);5H,3-4,8H2,1-2H3;1-2H3/b30-18+;21-4+;;
InChIKeyIRQJNRDHOVMGEQ-STBBKHEVSA-N
MW988.63 g/mol
LogP9.86
Rot. Bonds17

About 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one

6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one (PubChem CID 142993387) has the molecular formula C55H66ClN7O8 and a molecular weight of 988.63 g/mol. Its IUPAC name is 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one
PubChem CID142993387
Molecular FormulaC55H66ClN7O8
Molecular Weight988.63 g/mol
Exact Mass987.47
IUPAC Name6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one
SMILESC=C(O/N=C(\C)CNCCN1CCCC1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.C=C(O/N=C/C)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O.CC.COC(=O)CC(N)CC(=O)OC
InChIInChI=1S/C26H29ClN4O2.C20H18N2O2.C7H13NO4.C2H6/c1-18(17-28-12-15-31-13-6-7-14-31)30-33-19(2)24-25(20-8-4-3-5-9-20)22-16-21(27)10-11-23(22)29-26(24)32;1-4-21-24-14(3)18-19(15-8-6-5-7-9-15)16-12-13(2)10-11-17(16)22-20(18)23;1-11-6(9)3-5(8)4-7(10)12-2;1-2/h3-5,8-11,16,28H,2,6-7,12-15,17H2,1H3,(H,29,32);4-12H,3H2,1-2H3,(H,22,23);5H,3-4,8H2,1-2H3;1-2H3/b30-18+;21-4+;;
InChIKeyIRQJNRDHOVMGEQ-STBBKHEVSA-N
XLogP9.86
TPSA202.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.63
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)ethenoxyimino]acetaldehyde;methanol
CID 142993401
6-chloro-3-[1-[(E)-ethylideneamino]oxyethenyl]-4-[(E)-oct-4-en-4-yl]-1H-quinolin-2-one
CID 142993466
6-chloro-3-[1-(propan-2-ylideneamino)oxyethenyl]-4-pyridin-2-yl-1H-quinolin-2-one
CID 142993430
(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 92823408
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
6-chloro-4-phenyl-3-pyrrolidin-1-yl-1H-quinolin-2-one
CID 715752
6-chloro-3-[(E)-3-(2-chloro-6-fluorophenyl)but-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 86300874
(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 41090197
N-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
CID 44561346
3-[3-(4-bromophenyl)prop-2-enoyl]-6-methyl-4-phenyl-1H-quinolin-2-one
CID 2882181

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one (CID 142993387) is 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one is C=C(O/N=C(\C)CNCCN1CCCC1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.C=C(O/N=C/C)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O.CC.COC(=O)CC(N)CC(=O)OC.
What is the InChIKey of 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one?
The InChIKey is IRQJNRDHOVMGEQ-STBBKHEVSA-N. The full InChI is InChI=1S/C26H29ClN4O2.C20H18N2O2.C7H13NO4.C2H6/c1-18(17-28-12-15-31-13-6-7-14-31)30-33-19(2)24-25(20-8-4-3-5-9-20)22-16-21(27)10-11-23(22)29-26(24)32;1-4-21-24-14(3)18-19(15-8-6-5-7-9-15)16-12-13(2)10-11-17(16)22-20(18)23;1-11-6(9)3-5(8)4-7(10)12-2;1-2/h3-5,8-11,16,28H,2,6-7,12-15,17H2,1H3,(H,29,32);4-12H,3H2,1-2H3,(H,22,23);5H,3-4,8H2,1-2H3;1-2H3/b30-18+;21-4+;;.
What are the key properties of 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one?
6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 988.63 g/mol, XLogP of 9.86, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-3-[1-[(E)-1-(2-pyrrolidin-1-ylethylamino)propan-2-ylideneamino]oxyethenyl]-1H-quinolin-2-one;dimethyl 3-aminopentanedioate;ethane;3-[1-[(E)-ethylideneamino]oxyethenyl]-6-methyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 142993387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).