(3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one

C18H30N2O — CID 129309387

IUPAC(3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one
SMILESC=C/C(CC(=O)N1CN(C)CC[C@H]1C(C)C)=C(C)\C=C/C
InChIInChI=1S/C18H30N2O/c1-7-9-15(5)16(8-2)12-18(21)20-13-19(6)11-10-17(20)14(3)4/h7-9,14,17H,2,10-13H2,1,3-6H3/b9-7-,16-15+/t17-/m0/s1
InChIKeyVGIXOBIRHDFNNA-LIHOEANMSA-N
MW290.45 g/mol
LogP3.60
Rot. Bonds5

About (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one

(3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one (PubChem CID 129309387) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one
PubChem CID129309387
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name(3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one
SMILESC=C/C(CC(=O)N1CN(C)CC[C@H]1C(C)C)=C(C)\C=C/C
InChIInChI=1S/C18H30N2O/c1-7-9-15(5)16(8-2)12-18(21)20-13-19(6)11-10-17(20)14(3)4/h7-9,14,17H,2,10-13H2,1,3-6H3/b9-7-,16-15+/t17-/m0/s1
InChIKeyVGIXOBIRHDFNNA-LIHOEANMSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433
(2R,4Z,6Z)-4-ethenyl-5-methylocta-4,6-dien-2-ol
CID 143045895
(2E,4Z)-2-ethenyl-3-methyl-1-(2-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 142809255
1-(2-propan-2-ylazetidin-1-yl)ethanone
CID 131133539
ethane;1-(2-propan-2-ylpiperidin-1-yl)propan-1-one
CID 142558252
1-(3-propan-2-ylthiomorpholin-4-yl)prop-2-en-1-one
CID 166510381
1-[(2S)-2-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 178149629
butan-2-one;1,3-dimethylimidazolidine;N-methylmethanamine;propane;prop-1-ene
CID 143504837
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
CID 95585648
(E)-1-(4-propan-2-ylpiperidin-1-yl)hept-5-ene-1,4-dione
CID 71008673
(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
CID 15891661
methyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 76708874

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one?
The IUPAC name of (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one (CID 129309387) is (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one.
What is the SMILES notation for (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one?
The canonical SMILES for (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one is C=C/C(CC(=O)N1CN(C)CC[C@H]1C(C)C)=C(C)\C=C/C.
What is the InChIKey of (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one?
The InChIKey is VGIXOBIRHDFNNA-LIHOEANMSA-N. The full InChI is InChI=1S/C18H30N2O/c1-7-9-15(5)16(8-2)12-18(21)20-13-19(6)11-10-17(20)14(3)4/h7-9,14,17H,2,10-13H2,1,3-6H3/b9-7-,16-15+/t17-/m0/s1.
What are the key properties of (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one?
(3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one has a molecular weight of 290.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-ethenyl-4-methyl-1-[(6S)-3-methyl-6-propan-2-yl-1,3-diazinan-1-yl]hepta-3,5-dien-1-one is sourced from PubChem (CID 129309387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).