2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile

C25H27N5O — CID 86580985

IUPAC2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile
SMILESN#Cc1cc(Nc2ccc3ccccc3n2)ccc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C25H27N5O/c26-18-20-17-21(27-25-8-5-19-3-1-2-4-23(19)28-25)6-7-24(20)30-11-9-22(10-12-30)29-13-15-31-16-14-29/h1-8,17,22H,9-16H2,(H,27,28)
InChIKeyUNDWUONCHKASAX-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.15
Rot. Bonds4

About 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile

2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile (PubChem CID 86580985) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile
PubChem CID86580985
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile
SMILESN#Cc1cc(Nc2ccc3ccccc3n2)ccc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C25H27N5O/c26-18-20-17-21(27-25-8-5-19-3-1-2-4-23(19)28-25)6-7-24(20)30-11-9-22(10-12-30)29-13-15-31-16-14-29/h1-8,17,22H,9-16H2,(H,27,28)
InChIKeyUNDWUONCHKASAX-UHFFFAOYSA-N
XLogP4.15
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile?
The IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile (CID 86580985) is 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile.
What is the SMILES notation for 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile?
The canonical SMILES for 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile is N#Cc1cc(Nc2ccc3ccccc3n2)ccc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile?
The InChIKey is UNDWUONCHKASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c26-18-20-17-21(27-25-8-5-19-3-1-2-4-23(19)28-25)6-7-24(20)30-11-9-22(10-12-30)29-13-15-31-16-14-29/h1-8,17,22H,9-16H2,(H,27,28).
What are the key properties of 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile?
2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylpiperidin-1-yl)-5-(quinolin-2-ylamino)benzonitrile is sourced from PubChem (CID 86580985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).