3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one

C12H23N5O — CID 163691487

IUPAC3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one
SMILESCC1=CCC(C(=O)CC(N)(N)C(N)=C(N)N)CC1
InChIInChI=1S/C12H23N5O/c1-7-2-4-8(5-3-7)9(18)6-12(16,17)10(13)11(14)15/h2,8H,3-6,13-17H2,1H3
InChIKeyJTIFOQWEQFDKJK-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.65
Rot. Bonds4

About 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one

3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one (PubChem CID 163691487) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one.

Molecular Properties

Compound Name3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one
PubChem CID163691487
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one
SMILESCC1=CCC(C(=O)CC(N)(N)C(N)=C(N)N)CC1
InChIInChI=1S/C12H23N5O/c1-7-2-4-8(5-3-7)9(18)6-12(16,17)10(13)11(14)15/h2,8H,3-6,13-17H2,1H3
InChIKeyJTIFOQWEQFDKJK-UHFFFAOYSA-N
XLogP-0.65
TPSA147.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one?
The IUPAC name of 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one (CID 163691487) is 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one.
What is the SMILES notation for 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one?
The canonical SMILES for 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one is CC1=CCC(C(=O)CC(N)(N)C(N)=C(N)N)CC1.
What is the InChIKey of 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one?
The InChIKey is JTIFOQWEQFDKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-7-2-4-8(5-3-7)9(18)6-12(16,17)10(13)11(14)15/h2,8H,3-6,13-17H2,1H3.
What are the key properties of 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one?
3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one has a molecular weight of 253.35 g/mol, XLogP of -0.65, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,5-pentaamino-1-(4-methylcyclohex-3-en-1-yl)pent-4-en-1-one is sourced from PubChem (CID 163691487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).