8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

C13H21N3O2 — CID 75247392

IUPAC8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC(C)C1C=CC(=O)NCCC=CC(N)C(=O)N1
InChIInChI=1S/C13H21N3O2/c1-9(2)11-6-7-12(17)15-8-4-3-5-10(14)13(18)16-11/h3,5-7,9-11H,4,8,14H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMRKWZMWWFWYUDW-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.09
Rot. Bonds1

About 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione

8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (PubChem CID 75247392) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.

Molecular Properties

Compound Name8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
PubChem CID75247392
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
SMILESCC(C)C1C=CC(=O)NCCC=CC(N)C(=O)N1
InChIInChI=1S/C13H21N3O2/c1-9(2)11-6-7-12(17)15-8-4-3-5-10(14)13(18)16-11/h3,5-7,9-11H,4,8,14H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMRKWZMWWFWYUDW-UHFFFAOYSA-N
XLogP0.09
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E,4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
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(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123289436
(Z,4S)-4-(2,2-dimethylpropanoylamino)-2-methyl-N-propan-2-ylpent-2-enamide
CID 11715814
(3S,6Z)-3-methyl-6-(3-methylbutylidene)piperazine-2,5-dione
CID 134892480
(2E,6Z)-N-(2-methylbutyl)nona-2,6-dienamide
CID 11241561
N-propyl-3-acetamido-1,5-cyclohexadienecarboxamide
CID 20375725
(E)-N-[2-(dimethylamino)ethyl]-4-methylpent-2-enamide
CID 21135738
(E)-4-methyl-N-propan-2-ylpent-2-enamide
CID 21135744
(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
CID 46900798

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The IUPAC name of 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione (CID 75247392) is 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione.
What is the SMILES notation for 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The canonical SMILES for 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is CC(C)C1C=CC(=O)NCCC=CC(N)C(=O)N1.
What is the InChIKey of 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
The InChIKey is MRKWZMWWFWYUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)11-6-7-12(17)15-8-4-3-5-10(14)13(18)16-11/h3,5-7,9-11H,4,8,14H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione?
8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione has a molecular weight of 251.33 g/mol, XLogP of 0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione is sourced from PubChem (CID 75247392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).