(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

C20H19N3O3 — CID 91119980

IUPAC(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESCCC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C20H19N3O3/c1-2-17(24)21-11-13-10-16(21)18-19(25)23(20(26)22(13)18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,25H,2,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyIVQABHUGAALKEX-BBRMVZONSA-N
MW349.39 g/mol
LogP2.74
Rot. Bonds2

About (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one

(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (PubChem CID 91119980) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.

Molecular Properties

Compound Name(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
PubChem CID91119980
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
SMILESCCC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12
InChIInChI=1S/C20H19N3O3/c1-2-17(24)21-11-13-10-16(21)18-19(25)23(20(26)22(13)18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,25H,2,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyIVQABHUGAALKEX-BBRMVZONSA-N
XLogP2.74
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90950122
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
5-hydroxy-4-naphthalen-1-yl-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90803709
(1S,7S)-5-hydroxy-N-(2-methylpropyl)-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 90739051
(1R)-5-hydroxy-4-naphthalen-1-yl-8-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91486058
(1S,7S)-N-(3,5-dichlorophenyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 90858155
5-hydroxy-8-propanoyl-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 90739298
(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91222780
(1R)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one
CID 91536853
(1S,7S)-5-hydroxy-4-(4-nitronaphthalen-1-yl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylic acid
CID 90882298
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91060130

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The IUPAC name of (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one (CID 91119980) is (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one.
What is the SMILES notation for (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The canonical SMILES for (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is CCC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cccc4ccccc34)c(=O)n12.
What is the InChIKey of (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
The InChIKey is IVQABHUGAALKEX-BBRMVZONSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-17(24)21-11-13-10-16(21)18-19(25)23(20(26)22(13)18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,25H,2,10-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one?
(1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one has a molecular weight of 349.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-hydroxy-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-3-one is sourced from PubChem (CID 91119980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).