(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26N4O5 — CID 125429521

IUPAC(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2c(c1)c(C(=O)N1C[C@@H]3C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C3)cn2C(C)C
InChIInChI=1S/C24H26N4O5/c1-14(2)26-13-19(18-9-17(33-3)4-5-21(18)26)23(29)25-10-15-8-16(12-25)20-6-7-22(28(31)32)24(30)27(20)11-15/h4-7,9,13-16H,8,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyBQLHKNZYGRUJMK-JKSUJKDBSA-N
MW450.50 g/mol
LogP3.56
Rot. Bonds4

About (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 125429521) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID125429521
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2c(c1)c(C(=O)N1C[C@@H]3C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C3)cn2C(C)C
InChIInChI=1S/C24H26N4O5/c1-14(2)26-13-19(18-9-17(33-3)4-5-21(18)26)23(29)25-10-15-8-16(12-25)20-6-7-22(28(31)32)24(30)27(20)11-15/h4-7,9,13-16H,8,10-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyBQLHKNZYGRUJMK-JKSUJKDBSA-N
XLogP3.56
TPSA99.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

11-(1-methylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152702
11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152676
(1R,9S)-11-(1-methyl-2-oxoquinoline-4-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155486570
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
(9S)-11-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 122169399
(1R,9S)-11-[3-(3,4-dimethoxyphenyl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127254034
11-(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163041434
3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 171157268
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 125429058
(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639880
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
5-nitro-11-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152714

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 125429521) is (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2c(c1)c(C(=O)N1C[C@@H]3C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C3)cn2C(C)C.
What is the InChIKey of (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BQLHKNZYGRUJMK-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14(2)26-13-19(18-9-17(33-3)4-5-21(18)26)23(29)25-10-15-8-16(12-25)20-6-7-22(28(31)32)24(30)27(20)11-15/h4-7,9,13-16H,8,10-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 450.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 125429521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).