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

C26H29N3O4 — CID 171839130

IUPAC2-[[(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
SMILESCC[C@H]1C[C@@]2(CCOC2)c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)n21
InChIInChI=1S/C26H29N3O4/c1-4-17-13-26(9-10-33-14-26)25-28-22-19(11-15(2)12-20(22)23(30)29(17)25)16(3)27-21-8-6-5-7-18(21)24(31)32/h5-8,11-12,16-17,27H,4,9-10,13-14H2,1-3H3,(H,31,32)/t16-,17+,26-/m1/s1
InChIKeyDSPGCBSRZDLVSW-KRXBEKAOSA-N
MW447.54 g/mol
LogP4.59
Rot. Bonds5

About 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

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 (PubChem CID 171839130) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID171839130
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[[(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
SMILESCC[C@H]1C[C@@]2(CCOC2)c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)n21
InChIInChI=1S/C26H29N3O4/c1-4-17-13-26(9-10-33-14-26)25-28-22-19(11-15(2)12-20(22)23(30)29(17)25)16(3)27-21-8-6-5-7-18(21)24(31)32/h5-8,11-12,16-17,27H,4,9-10,13-14H2,1-3H3,(H,31,32)/t16-,17+,26-/m1/s1
InChIKeyDSPGCBSRZDLVSW-KRXBEKAOSA-N
XLogP4.59
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
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
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1C[C@@]2(CCOC2)c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3c(=O)n21.
What is the InChIKey of 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?
The InChIKey is DSPGCBSRZDLVSW-KRXBEKAOSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-17-13-26(9-10-33-14-26)25-28-22-19(11-15(2)12-20(22)23(30)29(17)25)16(3)27-21-8-6-5-7-18(21)24(31)32/h5-8,11-12,16-17,27H,4,9-10,13-14H2,1-3H3,(H,31,32)/t16-,17+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171839130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).