1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one

C21H36N4O — CID 118422415

IUPAC1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one
SMILESCCC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C21H36N4O/c1-4-20(26)19-7-5-8-21(22-19)25-12-6-11-24(15-16-25)18-9-13-23(14-10-18)17(2)3/h5,7-8,17-18,21-22H,4,6,9-16H2,1-3H3
InChIKeyPOAVRMGCUTUNDB-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.22
Rot. Bonds5

About 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one

1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one (PubChem CID 118422415) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one
PubChem CID118422415
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one
SMILESCCC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1
InChIInChI=1S/C21H36N4O/c1-4-20(26)19-7-5-8-21(22-19)25-12-6-11-24(15-16-25)18-9-13-23(14-10-18)17(2)3/h5,7-8,17-18,21-22H,4,6,9-16H2,1-3H3
InChIKeyPOAVRMGCUTUNDB-UHFFFAOYSA-N
XLogP2.22
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one?
The IUPAC name of 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one (CID 118422415) is 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one.
What is the SMILES notation for 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one?
The canonical SMILES for 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one is CCC(=O)C1=CC=CC(N2CCCN(C3CCN(C(C)C)CC3)CC2)N1.
What is the InChIKey of 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one?
The InChIKey is POAVRMGCUTUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-4-20(26)19-7-5-8-21(22-19)25-12-6-11-24(15-16-25)18-9-13-23(14-10-18)17(2)3/h5,7-8,17-18,21-22H,4,6,9-16H2,1-3H3.
What are the key properties of 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one?
1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one has a molecular weight of 360.55 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridin-6-yl]propan-1-one is sourced from PubChem (CID 118422415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).