N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide

C19H32N4O3 — CID 90963173

IUPACN-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide
SMILESCNC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C
InChIInChI=1S/C19H32N4O3/c1-12(2)14-9-10-16(24)21-11-7-6-8-15(18(25)22-14)23-19(26)17(20-5)13(3)4/h6,8-10,12-15,17,20H,7,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyKBSALKWEGPFJMM-UHFFFAOYSA-N
MW364.49 g/mol
LogP0.49
Rot. Bonds5

About N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide

N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide (PubChem CID 90963173) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide
PubChem CID90963173
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC NameN-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide
SMILESCNC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C
InChIInChI=1S/C19H32N4O3/c1-12(2)14-9-10-16(24)21-11-7-6-8-15(18(25)22-14)23-19(26)17(20-5)13(3)4/h6,8-10,12-15,17,20H,7,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyKBSALKWEGPFJMM-UHFFFAOYSA-N
XLogP0.49
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide?
The IUPAC name of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide (CID 90963173) is N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide is CNC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C.
What is the InChIKey of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide?
The InChIKey is KBSALKWEGPFJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-12(2)14-9-10-16(24)21-11-7-6-8-15(18(25)22-14)23-19(26)17(20-5)13(3)4/h6,8-10,12-15,17,20H,7,11H2,1-5H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide?
N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide has a molecular weight of 364.49 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 90963173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).