(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

C23H23N5O6 — CID 122169399

IUPAC(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
SMILESCOc1ccc(-c2cc(C(=O)N3CC4C[C@@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)[nH]n2)cc1OC
InChIInChI=1S/C23H23N5O6/c1-33-20-6-3-14(8-21(20)34-2)16-9-17(25-24-16)22(29)26-10-13-7-15(12-26)18-4-5-19(28(31)32)23(30)27(18)11-13/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H,24,25)/t13-,15?/m0/s1
InChIKeyHKNUGKSQKPYATJ-CFMCSPIPSA-N
MW465.47 g/mol
LogP2.42
Rot. Bonds5

About (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

(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 (PubChem CID 122169399) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122169399
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name(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
SMILESCOc1ccc(-c2cc(C(=O)N3CC4C[C@@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)[nH]n2)cc1OC
InChIInChI=1S/C23H23N5O6/c1-33-20-6-3-14(8-21(20)34-2)16-9-17(25-24-16)22(29)26-10-13-7-15(12-26)18-4-5-19(28(31)32)23(30)27(18)11-13/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H,24,25)/t13-,15?/m0/s1
InChIKeyHKNUGKSQKPYATJ-CFMCSPIPSA-N
XLogP2.42
TPSA132.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(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
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
(5S)-3-[2-(3,4-dimethoxyphenyl)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 127253706
3-[2-(3,4-dimethoxyphenyl)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 155486552
(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
(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
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
(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
11-(1-methylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152702
1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354559
6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one
CID 127252846
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2cc(C(=O)N3CC4C[C@@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)[nH]n2)cc1OC.
What is the InChIKey of (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?
The InChIKey is HKNUGKSQKPYATJ-CFMCSPIPSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-33-20-6-3-14(8-21(20)34-2)16-9-17(25-24-16)22(29)26-10-13-7-15(12-26)18-4-5-19(28(31)32)23(30)27(18)11-13/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H,24,25)/t13-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122169399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).