8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline

C32H32N4 — CID 123649413

IUPAC8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline
SMILESC1=CCC(C2N=C(C3=CCCC=C3)NC3=C2CCC2=C3CN=C(C3=CC=CC4C=CC=CC34)N2)C=C1
InChIInChI=1S/C32H32N4/c1-3-11-22(12-4-1)29-26-18-19-28-27(30(26)36-31(35-29)23-13-5-2-6-14-23)20-33-32(34-28)25-17-9-15-21-10-7-8-16-24(21)25/h1,3-5,7-11,13-17,21-22,24,29H,2,6,12,18-20H2,(H,33,34)(H,35,36)
InChIKeyXRDZSHIEKCMXCN-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.92
Rot. Bonds3

About 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline

8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline (PubChem CID 123649413) has the molecular formula C32H32N4 and a molecular weight of 472.64 g/mol. Its IUPAC name is 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline.

Molecular Properties

Compound Name8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline
PubChem CID123649413
Molecular FormulaC32H32N4
Molecular Weight472.64 g/mol
Exact Mass472.26
IUPAC Name8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline
SMILESC1=CCC(C2N=C(C3=CCCC=C3)NC3=C2CCC2=C3CN=C(C3=CC=CC4C=CC=CC34)N2)C=C1
InChIInChI=1S/C32H32N4/c1-3-11-22(12-4-1)29-26-18-19-28-27(30(26)36-31(35-29)23-13-5-2-6-14-23)20-33-32(34-28)25-17-9-15-21-10-7-8-16-24(21)25/h1,3-5,7-11,13-17,21-22,24,29H,2,6,12,18-20H2,(H,33,34)(H,35,36)
InChIKeyXRDZSHIEKCMXCN-UHFFFAOYSA-N
XLogP5.92
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline with MolForge

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Related Compounds

3-[4-[9-(1,2,8,8a-Tetrahydronaphthalen-2-yl)-10-(2,3-dihydronaphthalen-2-yl)-3,4,4a,5,10,10a-hexahydroanthracen-2-yl]cyclohexa-1,3-dien-1-yl]-6-(6,7-dihydronaphthalen-2-yl)-1,2,5,6,7a,11a-hexahydrobenzimidazolo[1,2-c]quinazoline
CID 89000992
N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide
CID 89377875
2-Cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-4-[4-[3-[4-(3-cyclohexa-1,5-dien-1-ylprop-1-enyl)cyclohexa-1,3-dien-1-yl]propyl]cyclohexa-1,5-dien-1-yl]-1,4-dihydropyrimidine
CID 123613487
5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine
CID 130180715
2-[5-(1,2,4b,5,6,8a-hexahydrophenanthren-9-yl)-3-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-cyclohex-2-en-1-yl-1,4-dihydro-1,3,5-triazine
CID 132001084
6-Cyclohexa-1,3-dien-1-yl-4,5-di(cyclohexa-2,4-dien-1-yl)-2-[4-(1,2,3,6-tetrahydropyridin-5-yl)cyclohex-2-en-1-yl]-1,4-dihydropyrimidine
CID 139525755
11-[3-[4-(1,8a-Dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene
CID 146360714
9-[4-(6-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-(2-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 146428572
4-[5-(1,2,4a,7,8,8a,9,9a,10,10a-Decahydroanthracen-9-yl)-4-(azet-2-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazine
CID 146646715
4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146647164
2-Cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-6-[5-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-2,4-dien-1-yl-2,3,4,5-tetrahydropyridin-6-yl)cyclohex-3-en-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156315978
2-Cyclohexa-1,5-dien-1-yl-4-[4-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-6-[4-[4-[3,6-di(cyclohexa-1,5-dien-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-1,4-dihydro-1,3,5-triazine
CID 156316032

Frequently Asked Questions

What is the IUPAC name of 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline?
The IUPAC name of 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline (CID 123649413) is 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline.
What is the SMILES notation for 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline?
The canonical SMILES for 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline is C1=CCC(C2N=C(C3=CCCC=C3)NC3=C2CCC2=C3CN=C(C3=CC=CC4C=CC=CC34)N2)C=C1.
What is the InChIKey of 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline?
The InChIKey is XRDZSHIEKCMXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4/c1-3-11-22(12-4-1)29-26-18-19-28-27(30(26)36-31(35-29)23-13-5-2-6-14-23)20-33-32(34-28)25-17-9-15-21-10-7-8-16-24(21)25/h1,3-5,7-11,13-17,21-22,24,29H,2,6,12,18-20H2,(H,33,34)(H,35,36).
What are the key properties of 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline?
8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline has a molecular weight of 472.64 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4a,8a-dihydronaphthalen-1-yl)-2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,4,5,6,7,10-hexahydropyrimido[4,5-f]quinazoline is sourced from PubChem (CID 123649413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).