1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone

C51H59ClN12O7 — CID 158960706

IUPAC1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2ncnc(Cc3ccc4[nH]ncc4c3)c2cc1OCCCN1CCN(C(C)=O)CC1.COc1cc2ncnc(Cl)c2cc1OCCCN1CCN(C(C)=O)CC1.Oc1ccc2[nH]ncc2c1
InChIInChI=1S/C26H30N6O3.C18H23ClN4O3.C7H6N2O/c1-18(33)32-9-7-31(8-10-32)6-3-11-35-26-14-21-23(27-17-28-24(21)15-25(26)34-2)13-19-4-5-22-20(12-19)16-29-30-22;1-13(24)23-7-5-22(6-8-23)4-3-9-26-17-10-14-15(11-16(17)25-2)20-12-21-18(14)19;10-6-1-2-7-5(3-6)4-8-9-7/h4-5,12,14-17H,3,6-11,13H2,1-2H3,(H,29,30);10-12H,3-9H2,1-2H3;1-4,10H,(H,8,9)
InChIKeyJMOVVGUYEBTHCU-UHFFFAOYSA-N
MW987.56 g/mol
LogP6.53
Rot. Bonds14

About 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone

1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone (PubChem CID 158960706) has the molecular formula C51H59ClN12O7 and a molecular weight of 987.56 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
PubChem CID158960706
Molecular FormulaC51H59ClN12O7
Molecular Weight987.56 g/mol
Exact Mass986.43
IUPAC Name1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
SMILESCOc1cc2ncnc(Cc3ccc4[nH]ncc4c3)c2cc1OCCCN1CCN(C(C)=O)CC1.COc1cc2ncnc(Cl)c2cc1OCCCN1CCN(C(C)=O)CC1.Oc1ccc2[nH]ncc2c1
InChIInChI=1S/C26H30N6O3.C18H23ClN4O3.C7H6N2O/c1-18(33)32-9-7-31(8-10-32)6-3-11-35-26-14-21-23(27-17-28-24(21)15-25(26)34-2)13-19-4-5-22-20(12-19)16-29-30-22;1-13(24)23-7-5-22(6-8-23)4-3-9-26-17-10-14-15(11-16(17)25-2)20-12-21-18(14)19;10-6-1-2-7-5(3-6)4-8-9-7/h4-5,12,14-17H,3,6-11,13H2,1-2H3,(H,29,30);10-12H,3-9H2,1-2H3;1-4,10H,(H,8,9)
InChIKeyJMOVVGUYEBTHCU-UHFFFAOYSA-N
XLogP6.53
TPSA213.17 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.56
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-(3-(4-(1H-indazol-5-ylamino)-7-methoxy-6-(2-(pyrrolidin-1-yl)ethoxy)quinazolin-2-yl)phenyl)-2-morpholinoacetamide
CID 25011914
1-[4-[3-[4-[(4-fluoro-1H-indazol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
CID 58960255
7-[3-(4-acetylpiperazin-1-yl)propoxy]-4-(1H-indazol-5-yloxy)-6-methoxyquinazoline
CID 10151982
1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
CID 57745551
6-[3-(4-acetylpiperazin-1-yl)propoxy]-4-(1H-indazol-5-yloxy)-7-methoxyquinazoline
CID 58960257
6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine
CID 142778402
N-(1H-indazol-5-ylmethyl)-7-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2-(3-phenylphenyl)quinazolin-4-amine
CID 144052562
2-chloro-6-methylquinoline;2-chloroquinolin-6-ol;6-hydroxy-1H-quinolin-2-one;1-[4-(6-hydroxyquinolin-2-yl)piperazin-1-yl]ethanone;methane;1-[4-(6-methylquinolin-2-yl)piperazin-1-yl]ethanone;1-[4-[6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]quinolin-2-yl]piperazin-1-yl]ethanone;1-[4-[6-[4-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenoxy]quinolin-2-yl]piperazin-1-yl]ethanone
CID 157242305
4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 157428711
tert-butyl 4-(4-chloro-6-methoxyquinazolin-7-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-methoxy-4-[(2-methyl-1H-indol-6-yl)oxy]quinazolin-7-yl]oxypiperidine-1-carboxylate;2-methyl-1H-indol-6-ol
CID 157483384
4-chloro-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;4-fluoro-1H-indol-5-ol;4-[(4-fluoro-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline;methane
CID 157499151
4-chloro-6-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline;4-fluoro-2-methyl-1H-indol-5-ol;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline
CID 157589425

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone (CID 158960706) is 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone is COc1cc2ncnc(Cc3ccc4[nH]ncc4c3)c2cc1OCCCN1CCN(C(C)=O)CC1.COc1cc2ncnc(Cl)c2cc1OCCCN1CCN(C(C)=O)CC1.Oc1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
The InChIKey is JMOVVGUYEBTHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3.C18H23ClN4O3.C7H6N2O/c1-18(33)32-9-7-31(8-10-32)6-3-11-35-26-14-21-23(27-17-28-24(21)15-25(26)34-2)13-19-4-5-22-20(12-19)16-29-30-22;1-13(24)23-7-5-22(6-8-23)4-3-9-26-17-10-14-15(11-16(17)25-2)20-12-21-18(14)19;10-6-1-2-7-5(3-6)4-8-9-7/h4-5,12,14-17H,3,6-11,13H2,1-2H3,(H,29,30);10-12H,3-9H2,1-2H3;1-4,10H,(H,8,9).
What are the key properties of 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone?
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone has a molecular weight of 987.56 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158960706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).