2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde

C26H30N4O — CID 87260616

IUPAC2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(c2ccc(C=C3CCCN=C3c3cccnc3)cc2)CC1C1CC1
InChIInChI=1S/C26H30N4O/c31-19-30-15-3-14-29(18-25(30)21-8-9-21)24-10-6-20(7-11-24)16-22-4-2-13-28-26(22)23-5-1-12-27-17-23/h1,5-7,10-12,16-17,19,21,25H,2-4,8-9,13-15,18H2
InChIKeyDFNCWPMDYWLNLX-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.20
Rot. Bonds5

About 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde

2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 87260616) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde
PubChem CID87260616
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde
SMILESO=CN1CCCN(c2ccc(C=C3CCCN=C3c3cccnc3)cc2)CC1C1CC1
InChIInChI=1S/C26H30N4O/c31-19-30-15-3-14-29(18-25(30)21-8-9-21)24-10-6-20(7-11-24)16-22-4-2-13-28-26(22)23-5-1-12-27-17-23/h1,5-7,10-12,16-17,19,21,25H,2-4,8-9,13-15,18H2
InChIKeyDFNCWPMDYWLNLX-UHFFFAOYSA-N
XLogP4.20
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde 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-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde (CID 87260616) is 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde is O=CN1CCCN(c2ccc(C=C3CCCN=C3c3cccnc3)cc2)CC1C1CC1.
What is the InChIKey of 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is DFNCWPMDYWLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c31-19-30-15-3-14-29(18-25(30)21-8-9-21)24-10-6-20(7-11-24)16-22-4-2-13-28-26(22)23-5-1-12-27-17-23/h1,5-7,10-12,16-17,19,21,25H,2-4,8-9,13-15,18H2.
What are the key properties of 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde?
2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 414.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 87260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).