3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde

C23H25N5O4 — CID 20977513

IUPAC3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde
SMILESCOc1cc2nc(N3CCN(c4ccoc4C=O)C4=C3CCCC4)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O4/c1-30-19-11-14-15(12-20(19)31-2)25-23(26-22(14)24)28-9-8-27(16-5-3-4-6-17(16)28)18-7-10-32-21(18)13-29/h7,10-13H,3-6,8-9H2,1-2H3,(H2,24,25,26)
InChIKeyBERFGPCBBGLZNP-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.75
Rot. Bonds5

About 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde

3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde (PubChem CID 20977513) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde
PubChem CID20977513
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde
SMILESCOc1cc2nc(N3CCN(c4ccoc4C=O)C4=C3CCCC4)nc(N)c2cc1OC
InChIInChI=1S/C23H25N5O4/c1-30-19-11-14-15(12-20(19)31-2)25-23(26-22(14)24)28-9-8-27(16-5-3-4-6-17(16)28)18-7-10-32-21(18)13-29/h7,10-13H,3-6,8-9H2,1-2H3,(H2,24,25,26)
InChIKeyBERFGPCBBGLZNP-UHFFFAOYSA-N
XLogP3.75
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]-(furan-2-yl)methanone
CID 22294025
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
CID 14231098
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
CID 163462957
CID 163462957
4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]thiadiazole-5-carbaldehyde
CID 88806136
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
2-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;hydrochloride
CID 13100443
2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 3031652
2-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]imidazol-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 13036383
6,7-dimethoxy-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-amine
CID 21416702

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde?
The IUPAC name of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde (CID 20977513) is 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde.
What is the SMILES notation for 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde?
The canonical SMILES for 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde is COc1cc2nc(N3CCN(c4ccoc4C=O)C4=C3CCCC4)nc(N)c2cc1OC.
What is the InChIKey of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde?
The InChIKey is BERFGPCBBGLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-30-19-11-14-15(12-20(19)31-2)25-23(26-22(14)24)28-9-8-27(16-5-3-4-6-17(16)28)18-7-10-32-21(18)13-29/h7,10-13H,3-6,8-9H2,1-2H3,(H2,24,25,26).
What are the key properties of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde?
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde has a molecular weight of 435.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,5,6,7,8-hexahydroquinoxalin-1-yl]furan-2-carbaldehyde is sourced from PubChem (CID 20977513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).