(2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C72H57N9O8 — CID 157066020

IUPAC(2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc2cnc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)nc2c1.COc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)ncc2c1.Cc1cccc2cnc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)nc12
InChIInChI=1S/2C24H19N3O3.C24H19N3O2/c1-30-18-9-6-16-12-25-22(26-19(16)11-18)13-4-7-17(8-5-13)27-23(28)20-14-2-3-15(10-14)21(20)24(27)29;1-30-18-8-9-19-16(11-18)12-25-22(26-19)13-4-6-17(7-5-13)27-23(28)20-14-2-3-15(10-14)21(20)24(27)29;1-13-3-2-4-17-12-25-22(26-21(13)17)14-7-9-18(10-8-14)27-23(28)19-15-5-6-16(11-15)20(19)24(27)29/h2*2-9,11-12,14-15,20-21H,10H2,1H3;2-10,12,15-16,19-20H,11H2,1H3/t2*14-,15?,20-,21+;15-,16?,19-,20+/m000/s1
InChIKeyABWPDLSAQVFIKC-UEDOCDPCSA-N
MW1176.30 g/mol
LogP11.15
Rot. Bonds8

About (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 157066020) has the molecular formula C72H57N9O8 and a molecular weight of 1176.30 g/mol. Its IUPAC name is (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID157066020
Molecular FormulaC72H57N9O8
Molecular Weight1176.30 g/mol
Exact Mass1175.43
IUPAC Name(2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc2cnc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)nc2c1.COc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)ncc2c1.Cc1cccc2cnc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)nc12
InChIInChI=1S/2C24H19N3O3.C24H19N3O2/c1-30-18-9-6-16-12-25-22(26-19(16)11-18)13-4-7-17(8-5-13)27-23(28)20-14-2-3-15(10-14)21(20)24(27)29;1-30-18-8-9-19-16(11-18)12-25-22(26-19)13-4-6-17(7-5-13)27-23(28)20-14-2-3-15(10-14)21(20)24(27)29;1-13-3-2-4-17-12-25-22(26-21(13)17)14-7-9-18(10-8-14)27-23(28)19-15-5-6-16(11-15)20(19)24(27)29/h2*2-9,11-12,14-15,20-21H,10H2,1H3;2-10,12,15-16,19-20H,11H2,1H3/t2*14-,15?,20-,21+;15-,16?,19-,20+/m000/s1
InChIKeyABWPDLSAQVFIKC-UEDOCDPCSA-N
XLogP11.15
TPSA207.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.30
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

ethane;(6R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 143915014
(2R,6S,7R)-4-[4-(6-bromoquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-bromoquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-bromoquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[(2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methoxyphenyl)benzenesulfonamide;(2R,6S,7R)-4-(4-pyrido[3,2-h]quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-(4-quinazolin-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159838964
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
[6-(4-methoxybenzoyl)oxynaphthalen-2-yl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 58445027
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2883045
2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid
CID 98320459
(1R,2S,6S,7S)-4-[4-(3,4-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554471
[4-(6-methoxynaphthalen-2-yl)oxycarbonylphenyl] 3-[[3-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]oxyphenyl]carbamoyl]benzoate
CID 58445030
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
(1R,2R,6R,7R)-4-[4-[6-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717783

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 157066020) is (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc2cnc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)nc2c1.COc1ccc2nc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)ncc2c1.Cc1cccc2cnc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)C4C=C[C@H]5C4)cc3)nc12.
What is the InChIKey of (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ABWPDLSAQVFIKC-UEDOCDPCSA-N. The full InChI is InChI=1S/2C24H19N3O3.C24H19N3O2/c1-30-18-9-6-16-12-25-22(26-19(16)11-18)13-4-7-17(8-5-13)27-23(28)20-14-2-3-15(10-14)21(20)24(27)29;1-30-18-8-9-19-16(11-18)12-25-22(26-19)13-4-6-17(7-5-13)27-23(28)20-14-2-3-15(10-14)21(20)24(27)29;1-13-3-2-4-17-12-25-22(26-21(13)17)14-7-9-18(10-8-14)27-23(28)19-15-5-6-16(11-15)20(19)24(27)29/h2*2-9,11-12,14-15,20-21H,10H2,1H3;2-10,12,15-16,19-20H,11H2,1H3/t2*14-,15?,20-,21+;15-,16?,19-,20+/m000/s1.
What are the key properties of (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 1176.30 g/mol, XLogP of 11.15, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R)-4-[4-(6-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(7-methoxyquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;(2R,6S,7R)-4-[4-(8-methylquinazolin-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 157066020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).