(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C28H31Cl2FN4O4 — CID 66838674

IUPAC(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2C1
InChIInChI=1S/C28H31Cl2FN4O4/c1-28(2,3)25-16-8-14(7-15(16)11-35(25)27(36)37)12-39-22-10-20-17(9-21(22)38-4)26(33-13-32-20)34-19-6-5-18(29)23(30)24(19)31/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,36,37)(H,32,33,34)/t14?,15-,16-,25?/m0/s1
InChIKeyRCPHBZSIRKEMES-AIDJLPERSA-N
MW577.48 g/mol
LogP7.26
Rot. Bonds6

About (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 66838674) has the molecular formula C28H31Cl2FN4O4 and a molecular weight of 577.48 g/mol. Its IUPAC name is (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID66838674
Molecular FormulaC28H31Cl2FN4O4
Molecular Weight577.48 g/mol
Exact Mass576.17
IUPAC Name(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2C1
InChIInChI=1S/C28H31Cl2FN4O4/c1-28(2,3)25-16-8-14(7-15(16)11-35(25)27(36)37)12-39-22-10-20-17(9-21(22)38-4)26(33-13-32-20)34-19-6-5-18(29)23(30)24(19)31/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,36,37)(H,32,33,34)/t14?,15-,16-,25?/m0/s1
InChIKeyRCPHBZSIRKEMES-AIDJLPERSA-N
XLogP7.26
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-5-[[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 69091659
(3aS,5R,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 90187722
(3aS,6aR)-5-[[4-(4-bromo-3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-ol
CID 135315012
7-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-chloro-2-fluoro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 118457220
[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 86604092
7-[[(3aS,6aR)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10393395
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
7-[[(3aR,6aS)-2-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838666
7-[[(3aR,6aS)-2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-4-(4-bromo-3-chloro-2-fluoroanilino)quinazolin-6-ol
CID 70801324
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(4-bromo-5-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 10347091

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 66838674) is (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@H]2CN(C(=O)O)C(C(C)(C)C)[C@H]2C1.
What is the InChIKey of (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is RCPHBZSIRKEMES-AIDJLPERSA-N. The full InChI is InChI=1S/C28H31Cl2FN4O4/c1-28(2,3)25-16-8-14(7-15(16)11-35(25)27(36)37)12-39-22-10-20-17(9-21(22)38-4)26(33-13-32-20)34-19-6-5-18(29)23(30)24(19)31/h5-6,9-10,13-16,25H,7-8,11-12H2,1-4H3,(H,36,37)(H,32,33,34)/t14?,15-,16-,25?/m0/s1.
What are the key properties of (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 577.48 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-tert-butyl-5-[[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 66838674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).