1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid

C66H62Cl6N10O7 — CID 160711351

IUPAC1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1CO.C=CC(=O)O.COC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.OC[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1
InChIInChI=1S/C22H20Cl2N4O2.C21H19Cl2N3O2.C20H19Cl2N3O.C3H4O2/c1-2-21(30)28-8-7-27(11-16(28)12-29)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)25-13-26-22;1-28-21(27)14-3-2-8-26(11-14)20-17-9-16(13-4-6-15(22)7-5-13)18(23)10-19(17)24-12-25-20;21-15-5-3-14(4-6-15)16-8-17-19(9-18(16)22)23-12-24-20(17)25-7-1-2-13(10-25)11-26;1-2-3(4)5/h2-6,9-10,13,16,29H,1,7-8,11-12H2;4-7,9-10,12,14H,2-3,8,11H2,1H3;3-6,8-9,12-13,26H,1-2,7,10-11H2;2H,1H2,(H,4,5)/t16-;14-;13-;/m000./s1
InChIKeyRRXAMBZCAONLKX-UCIVJORPSA-N
MW1320.00 g/mol
LogP13.86
Rot. Bonds11

About 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid

1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid (PubChem CID 160711351) has the molecular formula C66H62Cl6N10O7 and a molecular weight of 1320.00 g/mol. Its IUPAC name is 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid.

Molecular Properties

Compound Name1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid
PubChem CID160711351
Molecular FormulaC66H62Cl6N10O7
Molecular Weight1320.00 g/mol
Exact Mass1316.29
IUPAC Name1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1CO.C=CC(=O)O.COC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.OC[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1
InChIInChI=1S/C22H20Cl2N4O2.C21H19Cl2N3O2.C20H19Cl2N3O.C3H4O2/c1-2-21(30)28-8-7-27(11-16(28)12-29)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)25-13-26-22;1-28-21(27)14-3-2-8-26(11-14)20-17-9-16(13-4-6-15(22)7-5-13)18(23)10-19(17)24-12-25-20;21-15-5-3-14(4-6-15)16-8-17-19(9-18(16)22)23-12-24-20(17)25-7-1-2-13(10-25)11-26;1-2-3(4)5/h2-6,9-10,13,16,29H,1,7-8,11-12H2;4-7,9-10,12,14H,2-3,8,11H2,1H3;3-6,8-9,12-13,26H,1-2,7,10-11H2;2H,1H2,(H,4,5)/t16-;14-;13-;/m000./s1
InChIKeyRRXAMBZCAONLKX-UCIVJORPSA-N
XLogP13.86
TPSA211.43 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.00
LogP ≤ 513.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid with MolForge

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Related Compounds

1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118010128
1-[4-[7-Chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118010130
1-[(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118018874
1-[(E)-but-2-enoyl]-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-2-carboxamide;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-chloro-6-(4-chlorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile;ethane
CID 145048928
Butyl 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylate
CID 155208720
Benzyl acetate;2-[1,4-bis(phenylmethoxycarbonyl)piperazin-2-yl]acetic acid;2-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetamide;2-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;dibenzyl 2-(2-amino-2-oxoethyl)piperazine-1,4-dicarboxylate;dibenzyl 2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;2-piperidin-3-ylacetamide;2-piperidin-3-ylethanol;prop-2-enoyl chloride
CID 157094135
lithium;1-O-tert-butyl 3-O-methyl (3S)-piperidine-1,3-dicarboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide;(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid;(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carboxamide;4,7-dichloro-6-(4-chlorophenyl)quinazoline;methane;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;methyl (3S)-piperidine-3-carboxylate;prop-2-enoyl chloride;hydroxide;hydrate;hydrochloride
CID 157377651
1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one;2-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]ethanol;4,7-dichloro-6-(4-chlorophenyl)quinazoline;dimethyl (Z)-but-2-enedioate;ethane-1,2-diamine;3-(2-hydroxyethyl)piperidin-2-one;methyl 2-(2-oxopiperidin-3-yl)acetate;oxolane;propan-2-ol;prop-2-enoic acid
CID 157402305
lithium;alumane;1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]-N,N-dimethylmethanamine;ditert-butyl 2-(dimethylcarbamoyl)piperazine-1,4-dicarboxylate;4,7-dichloro-6-(4-chlorophenyl)quinazoline;N,N-dimethylpiperazine-2-carboxamide;N,N-dimethyl-1-piperidin-3-ylmethanamine;hydride;methane;molecular hydrogen;oxolane;propane;prop-2-enoyl chloride;dihydrochloride
CID 157564143
1-[(2S)-2-acetyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-[(dimethylamino)methyl]piperazin-1-yl]prop-2-en-1-one;1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-propylpiperazin-1-yl]prop-2-en-1-one
CID 157802670
1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one;2-[1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]ethanol;4,7-dichloro-6-(4-chlorophenyl)quinazoline;dimethyl (Z)-but-2-enedioate;ethane-1,2-diamine;methane;methyl 2-(2-oxopiperidin-3-yl)acetate;oxolane;2-piperidin-3-ylethanol;propan-2-ol;prop-2-enoic acid
CID 157814441
7-chloro-6-(4-chlorophenyl)-4-(3-isocyanopiperidin-1-yl)quinazoline;1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-isocyanopiperazin-1-yl]prop-2-en-1-one;N,N-diethylethanamine;prop-2-enoyl chloride;hydrochloride
CID 157825785

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid?
The IUPAC name of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid (CID 160711351) is 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid.
What is the SMILES notation for 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid?
The canonical SMILES for 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C[C@H]1CO.C=CC(=O)O.COC(=O)[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.OC[C@H]1CCCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)C1.
What is the InChIKey of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid?
The InChIKey is RRXAMBZCAONLKX-UCIVJORPSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2.C21H19Cl2N3O2.C20H19Cl2N3O.C3H4O2/c1-2-21(30)28-8-7-27(11-16(28)12-29)22-18-9-17(14-3-5-15(23)6-4-14)19(24)10-20(18)25-13-26-22;1-28-21(27)14-3-2-8-26(11-14)20-17-9-16(13-4-6-15(22)7-5-13)18(23)10-19(17)24-12-25-20;21-15-5-3-14(4-6-15)16-8-17-19(9-18(16)22)23-12-24-20(17)25-7-1-2-13(10-25)11-26;1-2-3(4)5/h2-6,9-10,13,16,29H,1,7-8,11-12H2;4-7,9-10,12,14H,2-3,8,11H2,1H3;3-6,8-9,12-13,26H,1-2,7,10-11H2;2H,1H2,(H,4,5)/t16-;14-;13-;/m000./s1.
What are the key properties of 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid?
1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid has a molecular weight of 1320.00 g/mol, XLogP of 13.86, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one;[(3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidin-3-yl]methanol;methyl (3S)-1-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate;prop-2-enoic acid is sourced from PubChem (CID 160711351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).