(6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile

C22H17N5O2 — CID 7390035

IUPAC(6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile
SMILESCc1nc2c(o1)[C@@]1(C(=O)N2C)C(C#N)=C(N)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H17N5O2/c1-13-25-20-18(29-13)22(21(28)26(20)2)15-10-6-7-11-17(15)27(19(24)16(22)12-23)14-8-4-3-5-9-14/h3-11H,24H2,1-2H3/t22-/m0/s1
InChIKeyWXBTUJJRKUJNEB-QFIPXVFZSA-N
MW383.41 g/mol
LogP3.09
Rot. Bonds1

About (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile

(6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile (PubChem CID 7390035) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile.

Molecular Properties

Compound Name(6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile
PubChem CID7390035
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name(6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile
SMILESCc1nc2c(o1)[C@@]1(C(=O)N2C)C(C#N)=C(N)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H17N5O2/c1-13-25-20-18(29-13)22(21(28)26(20)2)15-10-6-7-11-17(15)27(19(24)16(22)12-23)14-8-4-3-5-9-14/h3-11H,24H2,1-2H3/t22-/m0/s1
InChIKeyWXBTUJJRKUJNEB-QFIPXVFZSA-N
XLogP3.09
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile?
The IUPAC name of (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile (CID 7390035) is (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile.
What is the SMILES notation for (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile?
The canonical SMILES for (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile is Cc1nc2c(o1)[C@@]1(C(=O)N2C)C(C#N)=C(N)N(c2ccccc2)c2ccccc21.
What is the InChIKey of (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile?
The InChIKey is WXBTUJJRKUJNEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-13-25-20-18(29-13)22(21(28)26(20)2)15-10-6-7-11-17(15)27(19(24)16(22)12-23)14-8-4-3-5-9-14/h3-11H,24H2,1-2H3/t22-/m0/s1.
What are the key properties of (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile?
(6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile has a molecular weight of 383.41 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2'-amino-2,4-dimethyl-5-oxo-1'-phenylspiro[pyrrolo[2,3-d][1,3]oxazole-6,4'-quinoline]-3'-carbonitrile is sourced from PubChem (CID 7390035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).