(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

C21H22ClN3O2 — CID 100897390

IUPAC(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESO=C1OCC[C@H]2CCN(c3nc(-c4cccc(Cl)c4)nc4c3CCCC4)[C@H]12
InChIInChI=1S/C21H22ClN3O2/c22-15-5-3-4-14(12-15)19-23-17-7-2-1-6-16(17)20(24-19)25-10-8-13-9-11-27-21(26)18(13)25/h3-5,12-13,18H,1-2,6-11H2/t13-,18+/m1/s1
InChIKeyHHBQMZPKNJQMCA-ACJLOTCBSA-N
MW383.88 g/mol
LogP3.82
Rot. Bonds2

About (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (PubChem CID 100897390) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.

Molecular Properties

Compound Name(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
PubChem CID100897390
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESO=C1OCC[C@H]2CCN(c3nc(-c4cccc(Cl)c4)nc4c3CCCC4)[C@H]12
InChIInChI=1S/C21H22ClN3O2/c22-15-5-3-4-14(12-15)19-23-17-7-2-1-6-16(17)20(24-19)25-10-8-13-9-11-27-21(26)18(13)25/h3-5,12-13,18H,1-2,6-11H2/t13-,18+/m1/s1
InChIKeyHHBQMZPKNJQMCA-ACJLOTCBSA-N
XLogP3.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one with MolForge

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Related Compounds

4-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2-(methoxymethyl)morpholine
CID 133349338
[4-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 133349146
2-(3-chlorophenyl)-N-cyclopentyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 15886985
2-(3-chlorophenyl)-4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133349177
2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63486503
2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethanol
CID 133349066
2-(3-chlorophenyl)-4-(2-methylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinazoline
CID 133349219
4-chloro-2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 90110675
N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]methanesulfonamide
CID 133349112
N-[2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethyl]acetamide
CID 133349083
2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008088
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The IUPAC name of (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (CID 100897390) is (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.
What is the SMILES notation for (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The canonical SMILES for (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is O=C1OCC[C@H]2CCN(c3nc(-c4cccc(Cl)c4)nc4c3CCCC4)[C@H]12.
What is the InChIKey of (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The InChIKey is HHBQMZPKNJQMCA-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-15-5-3-4-14(12-15)19-23-17-7-2-1-6-16(17)20(24-19)25-10-8-13-9-11-27-21(26)18(13)25/h3-5,12-13,18H,1-2,6-11H2/t13-,18+/m1/s1.
What are the key properties of (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
(3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one has a molecular weight of 383.88 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is sourced from PubChem (CID 100897390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).