1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile

C26H36N6O — CID 46839259

IUPAC1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#CC1=C(NCN2CCCCC2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12
InChIInChI=1S/C26H36N6O/c27-19-22-24-23(30-16-9-10-17-30)13-5-8-18-31(24)26(33)32(21-11-3-1-4-12-21)25(22)28-20-29-14-6-2-7-15-29/h1,3-4,11-12,23-24,28H,2,5-10,13-18,20H2
InChIKeyHDWQAMRIXRRWBR-UHFFFAOYSA-N
MW448.62 g/mol
LogP3.71
Rot. Bonds5

About 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile

1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile (PubChem CID 46839259) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
PubChem CID46839259
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#CC1=C(NCN2CCCCC2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12
InChIInChI=1S/C26H36N6O/c27-19-22-24-23(30-16-9-10-17-30)13-5-8-18-31(24)26(33)32(21-11-3-1-4-12-21)25(22)28-20-29-14-6-2-7-15-29/h1,3-4,11-12,23-24,28H,2,5-10,13-18,20H2
InChIKeyHDWQAMRIXRRWBR-UHFFFAOYSA-N
XLogP3.71
TPSA65.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The IUPAC name of 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile (CID 46839259) is 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile.
What is the SMILES notation for 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The canonical SMILES for 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile is N#CC1=C(NCN2CCCCC2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12.
What is the InChIKey of 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The InChIKey is HDWQAMRIXRRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c27-19-22-24-23(30-16-9-10-17-30)13-5-8-18-31(24)26(33)32(21-11-3-1-4-12-21)25(22)28-20-29-14-6-2-7-15-29/h1,3-4,11-12,23-24,28H,2,5-10,13-18,20H2.
What are the key properties of 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile has a molecular weight of 448.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-3-(piperidin-1-ylmethylamino)-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile is sourced from PubChem (CID 46839259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).