1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C16H26N4 — CID 97469089

IUPAC1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(C)CCN(CCN1CCCC1)C2
InChIInChI=1S/C16H26N4/c1-14-5-6-15-13-20(10-9-18(2)16(15)17-14)12-11-19-7-3-4-8-19/h5-6H,3-4,7-13H2,1-2H3
InChIKeyYTEGELREJKJPIU-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.74
Rot. Bonds3

About 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469089) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469089
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(C)CCN(CCN1CCCC1)C2
InChIInChI=1S/C16H26N4/c1-14-5-6-15-13-20(10-9-18(2)16(15)17-14)12-11-19-7-3-4-8-19/h5-6H,3-4,7-13H2,1-2H3
InChIKeyYTEGELREJKJPIU-UHFFFAOYSA-N
XLogP1.74
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469089) is 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is Cc1ccc2c(n1)N(C)CCN(CCN1CCCC1)C2.
What is the InChIKey of 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is YTEGELREJKJPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-14-5-6-15-13-20(10-9-18(2)16(15)17-14)12-11-19-7-3-4-8-19/h5-6H,3-4,7-13H2,1-2H3.
What are the key properties of 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 274.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).