1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane

C24H40N6 — CID 150478864

IUPAC1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
SMILESCC(C)N1CCC(N2CCCN(C3=CC=CCN3CCCn3ccnc3)CC2)CC1
InChIInChI=1S/C24H40N6/c1-22(2)27-16-8-23(9-17-27)28-13-6-15-30(20-19-28)24-7-3-4-12-29(24)14-5-11-26-18-10-25-21-26/h3-4,7,10,18,21-23H,5-6,8-9,11-17,19-20H2,1-2H3
InChIKeyHTJRDHBQVNHSNW-UHFFFAOYSA-N
MW412.63 g/mol
LogP2.87
Rot. Bonds7

About 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane

1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane (PubChem CID 150478864) has the molecular formula C24H40N6 and a molecular weight of 412.63 g/mol. Its IUPAC name is 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
PubChem CID150478864
Molecular FormulaC24H40N6
Molecular Weight412.63 g/mol
Exact Mass412.33
IUPAC Name1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
SMILESCC(C)N1CCC(N2CCCN(C3=CC=CCN3CCCn3ccnc3)CC2)CC1
InChIInChI=1S/C24H40N6/c1-22(2)27-16-8-23(9-17-27)28-13-6-15-30(20-19-28)24-7-3-4-12-29(24)14-5-11-26-18-10-25-21-26/h3-4,7,10,18,21-23H,5-6,8-9,11-17,19-20H2,1-2H3
InChIKeyHTJRDHBQVNHSNW-UHFFFAOYSA-N
XLogP2.87
TPSA30.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane 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 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane (CID 150478864) is 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane is CC(C)N1CCC(N2CCCN(C3=CC=CCN3CCCn3ccnc3)CC2)CC1.
What is the InChIKey of 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
The InChIKey is HTJRDHBQVNHSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6/c1-22(2)27-16-8-23(9-17-27)28-13-6-15-30(20-19-28)24-7-3-4-12-29(24)14-5-11-26-18-10-25-21-26/h3-4,7,10,18,21-23H,5-6,8-9,11-17,19-20H2,1-2H3.
What are the key properties of 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane?
1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane has a molecular weight of 412.63 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 150478864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).