ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate

C26H32ClN3O4 — CID 45141768

IUPACethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(N[C@@H](C)c3ccc(Cl)cc3)ncnc2cc1OC
InChIInChI=1S/C26H32ClN3O4/c1-4-33-25(31)9-7-5-6-8-14-34-24-15-21-22(16-23(24)32-3)28-17-29-26(21)30-18(2)19-10-12-20(27)13-11-19/h10-13,15-18H,4-9,14H2,1-3H3,(H,28,29,30)/t18-/m0/s1
InChIKeyWTANIPDTFXUMMV-SFHVURJKSA-N
MW486.01 g/mol
LogP6.36
Rot. Bonds13

About ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate

ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate (PubChem CID 45141768) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
PubChem CID45141768
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Nameethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(N[C@@H](C)c3ccc(Cl)cc3)ncnc2cc1OC
InChIInChI=1S/C26H32ClN3O4/c1-4-33-25(31)9-7-5-6-8-14-34-24-15-21-22(16-23(24)32-3)28-17-29-26(21)30-18(2)19-10-12-20(27)13-11-19/h10-13,15-18H,4-9,14H2,1-3H3,(H,28,29,30)/t18-/m0/s1
InChIKeyWTANIPDTFXUMMV-SFHVURJKSA-N
XLogP6.36
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate with MolForge

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Related Compounds

7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 66755705
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933
methyl 6-[2-[(6-acetyloxy-7-methoxyquinazolin-4-yl)amino]-4-chlorophenoxy]hexanoate
CID 141424493
6,7-dimethoxy-4-[[(1R)-1-[4-(sulfamoylamino)phenyl]ethyl]amino]quinazoline
CID 150898043
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate
CID 69231840
(2S)-2-[(6,7-dimethoxyquinazolin-4-yl)amino]propanoate
CID 7174370
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate?
The IUPAC name of ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate (CID 45141768) is ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate.
What is the SMILES notation for ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate?
The canonical SMILES for ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate is CCOC(=O)CCCCCCOc1cc2c(N[C@@H](C)c3ccc(Cl)cc3)ncnc2cc1OC.
What is the InChIKey of ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate?
The InChIKey is WTANIPDTFXUMMV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-4-33-25(31)9-7-5-6-8-14-34-24-15-21-22(16-23(24)32-3)28-17-29-26(21)30-18(2)19-10-12-20(27)13-11-19/h10-13,15-18H,4-9,14H2,1-3H3,(H,28,29,30)/t18-/m0/s1.
What are the key properties of ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate?
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate has a molecular weight of 486.01 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate is sourced from PubChem (CID 45141768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).