2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C19H28N4O2 — CID 56891203

IUPAC2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCOCCCNc1ncnc2c1CCN(C(=O)CC1C=CCC1)CC2
InChIInChI=1S/C19H28N4O2/c1-25-12-4-9-20-19-16-7-10-23(11-8-17(16)21-14-22-19)18(24)13-15-5-2-3-6-15/h2,5,14-15H,3-4,6-13H2,1H3,(H,20,21,22)
InChIKeyABIUMCDJLRRDLV-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.21
Rot. Bonds7

About 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 56891203) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID56891203
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCOCCCNc1ncnc2c1CCN(C(=O)CC1C=CCC1)CC2
InChIInChI=1S/C19H28N4O2/c1-25-12-4-9-20-19-16-7-10-23(11-8-17(16)21-14-22-19)18(24)13-15-5-2-3-6-15/h2,5,14-15H,3-4,6-13H2,1H3,(H,20,21,22)
InChIKeyABIUMCDJLRRDLV-UHFFFAOYSA-N
XLogP2.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone 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-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 56891203) is 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is COCCCNc1ncnc2c1CCN(C(=O)CC1C=CCC1)CC2.
What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is ABIUMCDJLRRDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-25-12-4-9-20-19-16-7-10-23(11-8-17(16)21-14-22-19)18(24)13-15-5-2-3-6-15/h2,5,14-15H,3-4,6-13H2,1H3,(H,20,21,22).
What are the key properties of 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 344.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-1-[4-(3-methoxypropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 56891203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).