2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile

C25H23N5O2 — CID 126697888

IUPAC2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile
SMILESCc1c(-c2ccc(N)c(C#N)c2)ccc2c3oc([C@H]4CCNC4)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C25H23N5O2/c1-13-18(14-2-7-20(27)16(10-14)11-26)5-6-19-22(13)30(17-3-4-17)25(31)21-23(19)32-24(29-21)15-8-9-28-12-15/h2,5-7,10,15,17,28H,3-4,8-9,12,27H2,1H3/t15-/m0/s1
InChIKeyQFZDQUXTQXLFOV-HNNXBMFYSA-N
MW425.49 g/mol
LogP3.98
Rot. Bonds3

About 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile

2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile (PubChem CID 126697888) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile
PubChem CID126697888
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile
SMILESCc1c(-c2ccc(N)c(C#N)c2)ccc2c3oc([C@H]4CCNC4)nc3c(=O)n(C3CC3)c12
InChIInChI=1S/C25H23N5O2/c1-13-18(14-2-7-20(27)16(10-14)11-26)5-6-19-22(13)30(17-3-4-17)25(31)21-23(19)32-24(29-21)15-8-9-28-12-15/h2,5-7,10,15,17,28H,3-4,8-9,12,27H2,1H3/t15-/m0/s1
InChIKeyQFZDQUXTQXLFOV-HNNXBMFYSA-N
XLogP3.98
TPSA109.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[5-cyclopropyl-6-methyl-2-[(2R)-morpholin-2-yl]-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile
CID 126716558
2-amino-5-(5-cyclopropyl-6-methyl-4-oxo-[1,3]oxazolo[4,5-c]quinolin-7-yl)benzonitrile
CID 162666616
7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-2-[(2R)-morpholin-2-yl]-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126716562
7-[4-(aminomethyl)-3-fluorophenyl]-5-cyclopropyl-2,6-dimethyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717435
5-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-methyl-2-(3-methylpyrrolidin-1-yl)-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126698081
5-cyclopropyl-6-methyl-4-oxo-7-phenyl-[1,3]oxazolo[4,5-c]quinoline-2-carboxylic acid
CID 126698056
7-(2-amino-3H-benzimidazol-5-yl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126696619
7-(4-amino-2,5-difluorophenyl)-5-cyclopropyl-6-methyl-2-pyridin-3-yl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126697950
7-(4-amino-2,5-difluorophenyl)-2-(2-aminopropan-2-yl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 118446806
7-(4-amino-2,5-difluorophenyl)-2-(2-aminoethyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126697869
7-(4-amino-3,5-difluorophenyl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126717286
7-(4-amino-2,5-difluorophenyl)-2-[[(3R)-3-amino-2-oxopyrrolidin-1-yl]methyl]-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126716535

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile?
The IUPAC name of 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile (CID 126697888) is 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile is Cc1c(-c2ccc(N)c(C#N)c2)ccc2c3oc([C@H]4CCNC4)nc3c(=O)n(C3CC3)c12.
What is the InChIKey of 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile?
The InChIKey is QFZDQUXTQXLFOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-13-18(14-2-7-20(27)16(10-14)11-26)5-6-19-22(13)30(17-3-4-17)25(31)21-23(19)32-24(29-21)15-8-9-28-12-15/h2,5-7,10,15,17,28H,3-4,8-9,12,27H2,1H3/t15-/m0/s1.
What are the key properties of 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile?
2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-cyclopropyl-6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-[1,3]oxazolo[4,5-c]quinolin-7-yl]benzonitrile is sourced from PubChem (CID 126697888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).