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

C26H34N6O3 — CID 46837333

IUPAC3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#CC1=C(NCC(=O)N2CCOCC2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12
InChIInChI=1S/C26H34N6O3/c27-18-21-24-22(29-11-6-7-12-29)10-4-5-13-31(24)26(34)32(20-8-2-1-3-9-20)25(21)28-19-23(33)30-14-16-35-17-15-30/h1-3,8-9,22,24,28H,4-7,10-17,19H2
InChIKeyJTLZGUNWEKDWKN-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.13
Rot. Bonds5

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

3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile (PubChem CID 46837333) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
PubChem CID46837333
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
SMILESN#CC1=C(NCC(=O)N2CCOCC2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12
InChIInChI=1S/C26H34N6O3/c27-18-21-24-22(29-11-6-7-12-29)10-4-5-13-31(24)26(34)32(20-8-2-1-3-9-20)25(21)28-19-23(33)30-14-16-35-17-15-30/h1-3,8-9,22,24,28H,4-7,10-17,19H2
InChIKeyJTLZGUNWEKDWKN-UHFFFAOYSA-N
XLogP2.13
TPSA92.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile 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 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The IUPAC name of 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile (CID 46837333) is 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile.
What is the SMILES notation for 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The canonical SMILES for 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile is N#CC1=C(NCC(=O)N2CCOCC2)N(c2ccccc2)C(=O)N2CCCCC(N3CCCC3)C12.
What is the InChIKey of 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
The InChIKey is JTLZGUNWEKDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c27-18-21-24-22(29-11-6-7-12-29)10-4-5-13-31(24)26(34)32(20-8-2-1-3-9-20)25(21)28-19-23(33)30-14-16-35-17-15-30/h1-3,8-9,22,24,28H,4-7,10-17,19H2.
What are the key properties of 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile?
3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile is sourced from PubChem (CID 46837333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).