(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H25N4O4- — CID 163140241

IUPAC(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1cc(CCC(=O)N2CC3C[C@@H](C2)Cn2c3ccc(N([O-])O)c2=O)c2ccccc21
InChIInChI=1S/C23H25N4O4/c1-24-13-16(18-4-2-3-5-20(18)24)6-9-22(28)25-11-15-10-17(14-25)19-7-8-21(27(30)31)23(29)26(19)12-15/h2-5,7-8,13,15,17,30H,6,9-12,14H2,1H3/q-1/t15-,17?/m0/s1
InChIKeyKXVXBNFXPJITGL-MYJWUSKBSA-N
MW421.48 g/mol
LogP2.61
Rot. Bonds4

About (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163140241) has the molecular formula C23H25N4O4- and a molecular weight of 421.48 g/mol. Its IUPAC name is (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163140241
Molecular FormulaC23H25N4O4-
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1cc(CCC(=O)N2CC3C[C@@H](C2)Cn2c3ccc(N([O-])O)c2=O)c2ccccc21
InChIInChI=1S/C23H25N4O4/c1-24-13-16(18-4-2-3-5-20(18)24)6-9-22(28)25-11-15-10-17(14-25)19-7-8-21(27(30)31)23(29)26(19)12-15/h2-5,7-8,13,15,17,30H,6,9-12,14H2,1H3/q-1/t15-,17?/m0/s1
InChIKeyKXVXBNFXPJITGL-MYJWUSKBSA-N
XLogP2.61
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

5-[hydroxy(oxido)amino]-11-[3-(1-propan-2-ylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163155466
(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163168986
11-[3-[1-(2-methoxyethyl)indol-3-yl]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163089400
6-[3-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 163126174
N-[1-[2-[5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 163159094
11-(1-methylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152702
(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429939
5-[hydroxy(oxido)amino]-11-(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163127729
1-(1,3-dihydroisoindol-2-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 141396393
(1S,9R)-5-[hydroxy(oxido)amino]-11-[2-(4-pyrrol-1-yloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163135331
5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163153536
11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152689

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163140241) is (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1cc(CCC(=O)N2CC3C[C@@H](C2)Cn2c3ccc(N([O-])O)c2=O)c2ccccc21.
What is the InChIKey of (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KXVXBNFXPJITGL-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H25N4O4/c1-24-13-16(18-4-2-3-5-20(18)24)6-9-22(28)25-11-15-10-17(14-25)19-7-8-21(27(30)31)23(29)26(19)12-15/h2-5,7-8,13,15,17,30H,6,9-12,14H2,1H3/q-1/t15-,17?/m0/s1.
What are the key properties of (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163140241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).