acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene

C77H86Br2ClN15O7 — CID 157383285

IUPACacetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene
SMILESBrc1cccc2cnc(Nc3ccccc3)nc12.C.C.C=C(OCCCC)c1cccc2cnc(Nc3ccccc3)nc12.C=CC.CC(=O)O.CCO.Clc1ncc2cccc(Br)c2n1.N.O=C1CCNC(=O)C1.O=C1NCCc2[nH]c(-c3cccc4cnc(Nc5ccccc5)nc34)cc21
InChIInChI=1S/C21H17N5O.C20H21N3O.C14H10BrN3.C8H4BrClN2.C5H7NO2.C3H6.C2H4O2.C2H6O.2CH4.H3N/c27-20-16-11-18(25-17(16)9-10-22-20)15-8-4-5-13-12-23-21(26-19(13)15)24-14-6-2-1-3-7-14;1-3-4-13-24-15(2)18-12-8-9-16-14-21-20(23-19(16)18)22-17-10-6-5-7-11-17;15-12-8-4-5-10-9-16-14(18-13(10)12)17-11-6-2-1-3-7-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;7-4-1-2-6-5(8)3-4;1-3-2;1-2(3)4;1-2-3;;;/h1-8,11-12,25H,9-10H2,(H,22,27)(H,23,24,26);5-12,14H,2-4,13H2,1H3,(H,21,22,23);1-9H,(H,16,17,18);1-4H;1-3H2,(H,6,8);3H,1H2,2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H4;1H3
InChIKeyLPTHWCNDPHNUEU-UHFFFAOYSA-N
MW1528.89 g/mol
LogP18.18
Rot. Bonds12

About acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene

acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene (PubChem CID 157383285) has the molecular formula C77H86Br2ClN15O7 and a molecular weight of 1528.89 g/mol. Its IUPAC name is acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene.

Molecular Properties

Compound Nameacetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene
PubChem CID157383285
Molecular FormulaC77H86Br2ClN15O7
Molecular Weight1528.89 g/mol
Exact Mass1525.49
IUPAC Nameacetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene
SMILESBrc1cccc2cnc(Nc3ccccc3)nc12.C.C.C=C(OCCCC)c1cccc2cnc(Nc3ccccc3)nc12.C=CC.CC(=O)O.CCO.Clc1ncc2cccc(Br)c2n1.N.O=C1CCNC(=O)C1.O=C1NCCc2[nH]c(-c3cccc4cnc(Nc5ccccc5)nc34)cc21
InChIInChI=1S/C21H17N5O.C20H21N3O.C14H10BrN3.C8H4BrClN2.C5H7NO2.C3H6.C2H4O2.C2H6O.2CH4.H3N/c27-20-16-11-18(25-17(16)9-10-22-20)15-8-4-5-13-12-23-21(26-19(13)15)24-14-6-2-1-3-7-14;1-3-4-13-24-15(2)18-12-8-9-16-14-21-20(23-19(16)18)22-17-10-6-5-7-11-17;15-12-8-4-5-10-9-16-14(18-13(10)12)17-11-6-2-1-3-7-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;7-4-1-2-6-5(8)3-4;1-3-2;1-2(3)4;1-2-3;;;/h1-8,11-12,25H,9-10H2,(H,22,27)(H,23,24,26);5-12,14H,2-4,13H2,1H3,(H,21,22,23);1-9H,(H,16,17,18);1-4H;1-3H2,(H,6,8);3H,1H2,2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H4;1H3
InChIKeyLPTHWCNDPHNUEU-UHFFFAOYSA-N
XLogP18.18
TPSA332.03 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.89
LogP ≤ 518.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene?
The IUPAC name of acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene (CID 157383285) is acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene.
What is the SMILES notation for acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene?
The canonical SMILES for acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene is Brc1cccc2cnc(Nc3ccccc3)nc12.C.C.C=C(OCCCC)c1cccc2cnc(Nc3ccccc3)nc12.C=CC.CC(=O)O.CCO.Clc1ncc2cccc(Br)c2n1.N.O=C1CCNC(=O)C1.O=C1NCCc2[nH]c(-c3cccc4cnc(Nc5ccccc5)nc34)cc21.
What is the InChIKey of acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene?
The InChIKey is LPTHWCNDPHNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O.C20H21N3O.C14H10BrN3.C8H4BrClN2.C5H7NO2.C3H6.C2H4O2.C2H6O.2CH4.H3N/c27-20-16-11-18(25-17(16)9-10-22-20)15-8-4-5-13-12-23-21(26-19(13)15)24-14-6-2-1-3-7-14;1-3-4-13-24-15(2)18-12-8-9-16-14-21-20(23-19(16)18)22-17-10-6-5-7-11-17;15-12-8-4-5-10-9-16-14(18-13(10)12)17-11-6-2-1-3-7-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;7-4-1-2-6-5(8)3-4;1-3-2;1-2(3)4;1-2-3;;;/h1-8,11-12,25H,9-10H2,(H,22,27)(H,23,24,26);5-12,14H,2-4,13H2,1H3,(H,21,22,23);1-9H,(H,16,17,18);1-4H;1-3H2,(H,6,8);3H,1H2,2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H4;1H3.
What are the key properties of acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene?
acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene has a molecular weight of 1528.89 g/mol, XLogP of 18.18, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(2-anilinoquinazolin-8-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;azane;8-bromo-2-chloroquinazoline;8-bromo-N-phenylquinazolin-2-amine;8-(1-butoxyethenyl)-N-phenylquinazolin-2-amine;ethanol;methane;piperidine-2,4-dione;prop-1-ene is sourced from PubChem (CID 157383285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).