4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline

C21H20N4 — CID 133322897

IUPAC4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline
SMILESC1=CCC2CN(c3nc(-c4cccnc4)nc4ccccc34)CC2C1
InChIInChI=1S/C21H20N4/c1-2-7-17-14-25(13-16(17)6-1)21-18-9-3-4-10-19(18)23-20(24-21)15-8-5-11-22-12-15/h1-5,8-12,16-17H,6-7,13-14H2
InChIKeyCMDPYDAMKOYOSQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.09
Rot. Bonds2

About 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline

4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline (PubChem CID 133322897) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline.

Molecular Properties

Compound Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline
PubChem CID133322897
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline
SMILESC1=CCC2CN(c3nc(-c4cccnc4)nc4ccccc34)CC2C1
InChIInChI=1S/C21H20N4/c1-2-7-17-14-25(13-16(17)6-1)21-18-9-3-4-10-19(18)23-20(24-21)15-8-5-11-22-12-15/h1-5,8-12,16-17H,6-7,13-14H2
InChIKeyCMDPYDAMKOYOSQ-UHFFFAOYSA-N
XLogP4.09
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline with MolForge

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Related Compounds

[5-methyl-1-(2-pyridin-3-ylquinazolin-4-yl)piperidin-3-yl]methanol
CID 166238124
4-(3-phenoxypyrrolidin-1-yl)-2-pyridin-3-ylquinazoline
CID 137470060
2-pyridin-3-yl-4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]quinazoline
CID 2540547
4-(2-pyridin-3-ylquinazolin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 133287442
N-phenyl-1-(2-pyridin-3-ylquinazolin-4-yl)piperidin-3-amine
CID 133363141
phenyl-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]methanone
CID 2480686
4-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridin-3-ylquinazoline
CID 133327764
2-(2-chlorophenyl)-4-(2-pyridin-3-ylquinazolin-4-yl)morpholine
CID 133289876
(2R)-2-[4-(2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]propan-1-ol
CID 95762506
3-phenyl-5-[1-(2-pyridin-3-ylquinazolin-4-yl)piperidin-4-yl]-1,2,4-oxadiazole
CID 133299396
2-pyridin-3-yl-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]quinazoline
CID 9338628
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline?
The IUPAC name of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline (CID 133322897) is 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline.
What is the SMILES notation for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline?
The canonical SMILES for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline is C1=CCC2CN(c3nc(-c4cccnc4)nc4ccccc34)CC2C1.
What is the InChIKey of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline?
The InChIKey is CMDPYDAMKOYOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4/c1-2-7-17-14-25(13-16(17)6-1)21-18-9-3-4-10-19(18)23-20(24-21)15-8-5-11-22-12-15/h1-5,8-12,16-17H,6-7,13-14H2.
What are the key properties of 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline?
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline has a molecular weight of 328.42 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-pyridin-3-ylquinazoline is sourced from PubChem (CID 133322897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).