Cinnabaramide A

C19H29NO4 — CID 9862556

IUPAC(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@H]([C@H]3CCCC=C3)O
InChIInChI=1S/C19H29NO4/c1-3-4-5-9-12-14-16(22)20-19(17(23)24-18(14,19)2)15(21)13-10-7-6-8-11-13/h7,10,13-15,21H,3-6,8-9,11-12H2,1-2H3,(H,20,22)/t13-,14+,15+,18+,19+/m1/s1
InChIKeyKAZLTNBVAYOUNF-MUAMBBPCSA-N
MW335.40 g/mol
LogP3.90
Rot. Bonds7

About Cinnabaramide A

Cinnabaramide A (PubChem CID 9862556) has the molecular formula C19H29NO4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound NameCinnabaramide A
PubChem CID9862556
Molecular FormulaC19H29NO4
Molecular Weight335.40 g/mol
Exact Mass335.21
IUPAC Name(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@H]([C@H]3CCCC=C3)O
InChIInChI=1S/C19H29NO4/c1-3-4-5-9-12-14-16(22)20-19(17(23)24-18(14,19)2)15(21)13-10-7-6-8-11-13/h7,10,13-15,21H,3-6,8-9,11-12H2,1-2H3,(H,20,22)/t13-,14+,15+,18+,19+/m1/s1
InChIKeyKAZLTNBVAYOUNF-MUAMBBPCSA-N
XLogP3.90
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity545

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Cinnabaramide A?
The IUPAC name of Cinnabaramide A (CID 9862556) is (1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for Cinnabaramide A?
The canonical SMILES for Cinnabaramide A is CCCCCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@H]([C@H]3CCCC=C3)O.
What is the InChIKey of Cinnabaramide A?
The InChIKey is KAZLTNBVAYOUNF-MUAMBBPCSA-N. The full InChI is InChI=1S/C19H29NO4/c1-3-4-5-9-12-14-16(22)20-19(17(23)24-18(14,19)2)15(21)13-10-7-6-8-11-13/h7,10,13-15,21H,3-6,8-9,11-12H2,1-2H3,(H,20,22)/t13-,14+,15+,18+,19+/m1/s1.
What are the key properties of Cinnabaramide A?
Cinnabaramide A has a molecular weight of 335.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Cinnabaramide A is sourced from PubChem (CID 9862556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).