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

C27H34N4 — CID 58911220

IUPAC1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane
SMILESC(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C27H34N4/c1-2-9-25(8-1)30-16-5-17-31(19-18-30)26-12-10-22(11-13-26)20-23-6-4-15-29-27(23)24-7-3-14-28-21-24/h3,7,10-14,20-21,25H,1-2,4-6,8-9,15-19H2/b23-20+
InChIKeyIBPIUVHISRKQIN-BSYVCWPDSA-N
MW414.60 g/mol
LogP5.20
Rot. Bonds4

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

1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane (PubChem CID 58911220) has the molecular formula C27H34N4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane
PubChem CID58911220
Molecular FormulaC27H34N4
Molecular Weight414.60 g/mol
Exact Mass414.28
IUPAC Name1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane
SMILESC(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C27H34N4/c1-2-9-25(8-1)30-16-5-17-31(19-18-30)26-12-10-22(11-13-26)20-23-6-4-15-29-27(23)24-7-3-14-28-21-24/h3,7,10-14,20-21,25H,1-2,4-6,8-9,15-19H2/b23-20+
InChIKeyIBPIUVHISRKQIN-BSYVCWPDSA-N
XLogP5.20
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane?
The IUPAC name of 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane (CID 58911220) is 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane.
What is the SMILES notation for 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane?
The canonical SMILES for 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane is C(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCCN(C3CCCC3)CC2)cc1.
What is the InChIKey of 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane?
The InChIKey is IBPIUVHISRKQIN-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H34N4/c1-2-9-25(8-1)30-16-5-17-31(19-18-30)26-12-10-22(11-13-26)20-23-6-4-15-29-27(23)24-7-3-14-28-21-24/h3,7,10-14,20-21,25H,1-2,4-6,8-9,15-19H2/b23-20+.
What are the key properties of 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane?
1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane has a molecular weight of 414.60 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-1,4-diazepane is sourced from PubChem (CID 58911220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).