4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride

C21H21ClN4O2 — CID 69459638

IUPAC4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCc1nc(N2CC[C@H](O)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1.Cl
InChIInChI=1S/C21H20N4O2.ClH/c1-14-23-20-10-18(27-13-16-4-2-15(11-22)3-5-16)6-7-19(20)21(24-14)25-9-8-17(26)12-25;/h2-7,10,17,26H,8-9,12-13H2,1H3;1H/t17-;/m0./s1
InChIKeyPTZIRXVOSVVOMV-LMOVPXPDSA-N
MW396.88 g/mol
LogP3.38
Rot. Bonds4

About 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride

4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 69459638) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride
PubChem CID69459638
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCc1nc(N2CC[C@H](O)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1.Cl
InChIInChI=1S/C21H20N4O2.ClH/c1-14-23-20-10-18(27-13-16-4-2-15(11-22)3-5-16)6-7-19(20)21(24-14)25-9-8-17(26)12-25;/h2-7,10,17,26H,8-9,12-13H2,1H3;1H/t17-;/m0./s1
InChIKeyPTZIRXVOSVVOMV-LMOVPXPDSA-N
XLogP3.38
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride (CID 69459638) is 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride is Cc1nc(N2CC[C@H](O)C2)c2ccc(OCc3ccc(C#N)cc3)cc2n1.Cl.
What is the InChIKey of 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
The InChIKey is PTZIRXVOSVVOMV-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H20N4O2.ClH/c1-14-23-20-10-18(27-13-16-4-2-15(11-22)3-5-16)6-7-19(20)21(24-14)25-9-8-17(26)12-25;/h2-7,10,17,26H,8-9,12-13H2,1H3;1H/t17-;/m0./s1.
What are the key properties of 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride?
4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 69459638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).