(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H30N2O3 — CID 124861725

IUPAC(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(C[C@H]2CCCC2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-17(20-10-8-18(9-11-20)12-21-4-2-6-24(21)29)26(31)27-14-19-13-22(16-27)23-5-3-7-25(30)28(23)15-19/h3,5,7-11,17,19,21-22H,2,4,6,12-16H2,1H3/t17-,19+,21+,22-/m0/s1
InChIKeyJFSPMRQRQOMWKL-GWWHBBDRSA-N
MW418.54 g/mol
LogP3.51
Rot. Bonds4

About (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 124861725) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID124861725
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(C[C@H]2CCCC2=O)cc1
InChIInChI=1S/C26H30N2O3/c1-17(20-10-8-18(9-11-20)12-21-4-2-6-24(21)29)26(31)27-14-19-13-22(16-27)23-5-3-7-25(30)28(23)15-19/h3,5,7-11,17,19,21-22H,2,4,6,12-16H2,1H3/t17-,19+,21+,22-/m0/s1
InChIKeyJFSPMRQRQOMWKL-GWWHBBDRSA-N
XLogP3.51
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

N-hydroxy-6-oxo-11-[2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163167324
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939274
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
N-[(2R)-4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]acetamide
CID 98135176
(1R,9S)-11-[(2R)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 133141902
(9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 131664942
(1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667928
(1R,9S)-11-[(2R)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 133141901
2-[[4-[(2S)-4-methyl-3-oxopentan-2-yl]phenyl]methyl]cyclopentan-1-one
CID 118474303
(1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6545388

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 124861725) is (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(C[C@H]2CCCC2=O)cc1.
What is the InChIKey of (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JFSPMRQRQOMWKL-GWWHBBDRSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-17(20-10-8-18(9-11-20)12-21-4-2-6-24(21)29)26(31)27-14-19-13-22(16-27)23-5-3-7-25(30)28(23)15-19/h3,5,7-11,17,19,21-22H,2,4,6,12-16H2,1H3/t17-,19+,21+,22-/m0/s1.
What are the key properties of (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 418.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[(2S)-2-[4-[[(1R)-2-oxocyclopentyl]methyl]phenyl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 124861725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).