3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline

C23H27N3 — CID 174699421

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline
SMILESc1ccc(C2=Nc3ccccc3CN2N2CCCC3CCCCC32)cc1
InChIInChI=1S/C23H27N3/c1-2-10-19(11-3-1)23-24-21-14-6-4-12-20(21)17-26(23)25-16-8-13-18-9-5-7-15-22(18)25/h1-4,6,10-12,14,18,22H,5,7-9,13,15-17H2
InChIKeyYBDAWRAWKMOXDJ-UHFFFAOYSA-N
MW345.49 g/mol
LogP5.15
Rot. Bonds2

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline (PubChem CID 174699421) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline
PubChem CID174699421
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline
SMILESc1ccc(C2=Nc3ccccc3CN2N2CCCC3CCCCC32)cc1
InChIInChI=1S/C23H27N3/c1-2-10-19(11-3-1)23-24-21-14-6-4-12-20(21)17-26(23)25-16-8-13-18-9-5-7-15-22(18)25/h1-4,6,10-12,14,18,22H,5,7-9,13,15-17H2
InChIKeyYBDAWRAWKMOXDJ-UHFFFAOYSA-N
XLogP5.15
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline with MolForge

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Related Compounds

3-(2-methylpyrrolidin-1-yl)-2-phenyl-4H-quinazoline
CID 174699396
3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenyl-4H-quinazoline
CID 174710678
2-(4-methylphenyl)-3-phenyl-4H-quinazoline
CID 174881000
2-cyclohexyl-1-phenylpiperidine
CID 11736671
1-cyclohexyl-3,6-dihydro-2H-pyrimido[2,1-b]quinazolin-4-one
CID 10902113
1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 18008426
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 102726652
[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-dihydroinden-2-yl]methanamine
CID 82752059
1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline
CID 59969604
2-(2-methylphenyl)-3-(2-phenylethyl)-4H-quinazoline
CID 174844794
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-ol
CID 62613754
(4aR,8aR)-N'-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboximidamide
CID 102726813

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline (CID 174699421) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline is c1ccc(C2=Nc3ccccc3CN2N2CCCC3CCCCC32)cc1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline?
The InChIKey is YBDAWRAWKMOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c1-2-10-19(11-3-1)23-24-21-14-6-4-12-20(21)17-26(23)25-16-8-13-18-9-5-7-15-22(18)25/h1-4,6,10-12,14,18,22H,5,7-9,13,15-17H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline has a molecular weight of 345.49 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenyl-4H-quinazoline is sourced from PubChem (CID 174699421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).