1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane

C16H27N3O2 — CID 103174293

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane
SMILESCOc1ccnc(CN2CC(C)(C)NCCC2C)c1OC
InChIInChI=1S/C16H27N3O2/c1-12-6-9-18-16(2,3)11-19(12)10-13-15(21-5)14(20-4)7-8-17-13/h7-8,12,18H,6,9-11H2,1-5H3
InChIKeyOOAGOWUOFVBMSK-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.06
Rot. Bonds4

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane

1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane (PubChem CID 103174293) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane
PubChem CID103174293
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane
SMILESCOc1ccnc(CN2CC(C)(C)NCCC2C)c1OC
InChIInChI=1S/C16H27N3O2/c1-12-6-9-18-16(2,3)11-19(12)10-13-15(21-5)14(20-4)7-8-17-13/h7-8,12,18H,6,9-11H2,1-5H3
InChIKeyOOAGOWUOFVBMSK-UHFFFAOYSA-N
XLogP2.06
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-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-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane (CID 103174293) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane is COc1ccnc(CN2CC(C)(C)NCCC2C)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
The InChIKey is OOAGOWUOFVBMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-6-9-18-16(2,3)11-19(12)10-13-15(21-5)14(20-4)7-8-17-13/h7-8,12,18H,6,9-11H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane has a molecular weight of 293.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane is sourced from PubChem (CID 103174293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).