(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one

C17H21N3O2 — CID 171839328

IUPAC(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one
SMILESCc1cc([C@@H](C)N)c2nc3n(c(=O)c2c1)CC[C@@]31CCOC1
InChIInChI=1S/C17H21N3O2/c1-10-7-12(11(2)18)14-13(8-10)15(21)20-5-3-17(16(20)19-14)4-6-22-9-17/h7-8,11H,3-6,9,18H2,1-2H3/t11-,17+/m1/s1
InChIKeyRQXCZXBEGXZJJX-DIFFPNOSSA-N
MW299.37 g/mol
LogP1.79
Rot. Bonds1

About (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one

(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one (PubChem CID 171839328) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one.

Molecular Properties

Compound Name(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one
PubChem CID171839328
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one
SMILESCc1cc([C@@H](C)N)c2nc3n(c(=O)c2c1)CC[C@@]31CCOC1
InChIInChI=1S/C17H21N3O2/c1-10-7-12(11(2)18)14-13(8-10)15(21)20-5-3-17(16(20)19-14)4-6-22-9-17/h7-8,11H,3-6,9,18H2,1-2H3/t11-,17+/m1/s1
InChIKeyRQXCZXBEGXZJJX-DIFFPNOSSA-N
XLogP1.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]-1,2-thiazole-3-carboxylic acid
CID 171839441
4-[[(1R)-1-[(3R)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]thiophene-3-carboxylic acid
CID 171839321
methyl 6-chloro-3-[[(1R)-1-[(3S)-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]pyridine-2-carboxylate
CID 171839381
8-[(1R)-1-aminoethyl]-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
CID 169154717
(R)-2-methyl-N-[(1R)-1-(7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclopentane]-5-yl)ethyl]propane-2-sulfinamide
CID 177369948
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-(1-methylcyclobutyl)quinazolin-4-one
CID 169155366
8-(1-aminoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170754048
8-(1-aminoethyl)-3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)quinazolin-4-one
CID 170753566
2-[[(1R)-1-[(1R,3R)-1,7-dimethyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839259
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
2-[[(1R)-1-[(1S,3R)-7-methyl-9-oxo-1-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839376
2-[[(1R)-1-[(1S,3R)-1-ethyl-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-5-yl]ethyl]amino]benzoic acid
CID 171839130

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one?
The IUPAC name of (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one (CID 171839328) is (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one.
What is the SMILES notation for (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one?
The canonical SMILES for (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one is Cc1cc([C@@H](C)N)c2nc3n(c(=O)c2c1)CC[C@@]31CCOC1.
What is the InChIKey of (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one?
The InChIKey is RQXCZXBEGXZJJX-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-10-7-12(11(2)18)14-13(8-10)15(21)20-5-3-17(16(20)19-14)4-6-22-9-17/h7-8,11H,3-6,9,18H2,1-2H3/t11-,17+/m1/s1.
What are the key properties of (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one?
(3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one has a molecular weight of 299.37 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R)-1-aminoethyl]-7-methylspiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,3'-oxolane]-9-one is sourced from PubChem (CID 171839328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).