(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H40N2O3 — CID 163038077

IUPAC(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCCCCCCCC[C@H]1CCCO1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H40N2O3/c29-25(14-8-6-4-2-1-3-5-7-11-23-12-10-16-31-23)27-18-21-17-22(20-27)24-13-9-15-26(30)28(24)19-21/h9,13,15,21-23H,1-8,10-12,14,16-20H2/t21-,22-,23-/m0/s1
InChIKeyNGAURBKPBYVXDO-VABKMULXSA-N
MW428.62 g/mol
LogP4.87
Rot. Bonds11

About (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163038077) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163038077
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCCCCCCCC[C@H]1CCCO1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H40N2O3/c29-25(14-8-6-4-2-1-3-5-7-11-23-12-10-16-31-23)27-18-21-17-22(20-27)24-13-9-15-26(30)28(24)19-21/h9,13,15,21-23H,1-8,10-12,14,16-20H2/t21-,22-,23-/m0/s1
InChIKeyNGAURBKPBYVXDO-VABKMULXSA-N
XLogP4.87
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[11-(1,4-dioxan-2-yl)undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3358938
(1S)-11-(4-aminobutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664850
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
11-[3-(oxolan-2-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3776075
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 46998992
(1S,9R)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 110207482
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
N-benzyl-5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanamide
CID 45369902
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163038077) is (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCCCCCCCCC[C@H]1CCCO1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NGAURBKPBYVXDO-VABKMULXSA-N. The full InChI is InChI=1S/C26H40N2O3/c29-25(14-8-6-4-2-1-3-5-7-11-23-12-10-16-31-23)27-18-21-17-22(20-27)24-13-9-15-26(30)28(24)19-21/h9,13,15,21-23H,1-8,10-12,14,16-20H2/t21-,22-,23-/m0/s1.
What are the key properties of (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 428.62 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[11-[(2S)-oxolan-2-yl]undecanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163038077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).