7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione

C26H26N4O2 — CID 155902723

IUPAC7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione
SMILESO=C1N(c2cccnc2)C(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)CCN12
InChIInChI=1S/C26H26N4O2/c31-24-26(18-21-8-3-1-4-9-21)13-15-28(20-22-10-5-2-6-11-22)16-17-29(26)25(32)30(24)23-12-7-14-27-19-23/h1-12,14,19H,13,15-18,20H2
InChIKeySKQPCMWUBVEFLH-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.74
Rot. Bonds5

About 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione

7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione (PubChem CID 155902723) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione
PubChem CID155902723
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione
SMILESO=C1N(c2cccnc2)C(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)CCN12
InChIInChI=1S/C26H26N4O2/c31-24-26(18-21-8-3-1-4-9-21)13-15-28(20-22-10-5-2-6-11-22)16-17-29(26)25(32)30(24)23-12-7-14-27-19-23/h1-12,14,19H,13,15-18,20H2
InChIKeySKQPCMWUBVEFLH-UHFFFAOYSA-N
XLogP3.74
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione with MolForge

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Related Compounds

7-benzoyl-9a-benzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione
CID 155902456
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
1-benzyl-4-(pyridin-3-ylmethylamino)piperidine-4-carboxylic acid
CID 71564992
7-[(4-ethylphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[3.5]nonan-3-one
CID 97472972
1-methyl-3-(2-phenylethyl)-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26147707
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26219741
7-[(3-fluorophenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[3.5]nonan-3-one
CID 97472971
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
8-benzyl-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26140834
6-acetyl-2-benzyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 134073016
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
2-pyridin-3-yl-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472963

Frequently Asked Questions

What is the IUPAC name of 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione?
The IUPAC name of 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione (CID 155902723) is 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione.
What is the SMILES notation for 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione?
The canonical SMILES for 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione is O=C1N(c2cccnc2)C(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)CCN12.
What is the InChIKey of 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione?
The InChIKey is SKQPCMWUBVEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-24-26(18-21-8-3-1-4-9-21)13-15-28(20-22-10-5-2-6-11-22)16-17-29(26)25(32)30(24)23-12-7-14-27-19-23/h1-12,14,19H,13,15-18,20H2.
What are the key properties of 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione?
7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione has a molecular weight of 426.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9a-dibenzyl-2-pyridin-3-yl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1,3-dione is sourced from PubChem (CID 155902723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).