(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H26N4O4 — CID 127253392

IUPAC(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCCCn1cccc1)N1C[C@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2
InChIInChI=1S/C21H26N4O4/c26-20(6-2-1-3-9-22-10-4-5-11-22)23-13-16-12-17(15-23)18-7-8-19(25(28)29)21(27)24(18)14-16/h4-5,7-8,10-11,16-17H,1-3,6,9,12-15H2/t16-,17+/m1/s1
InChIKeyDHMBLMIFYQVXIE-SJORKVTESA-N
MW398.46 g/mol
LogP2.76
Rot. Bonds7

About (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 127253392) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID127253392
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCCCCn1cccc1)N1C[C@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2
InChIInChI=1S/C21H26N4O4/c26-20(6-2-1-3-9-22-10-4-5-11-22)23-13-16-12-17(15-23)18-7-8-19(25(28)29)21(27)24(18)14-16/h4-5,7-8,10-11,16-17H,1-3,6,9,12-15H2/t16-,17+/m1/s1
InChIKeyDHMBLMIFYQVXIE-SJORKVTESA-N
XLogP2.76
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
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
(1S,9S)-11-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639917
(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-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
11-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152991
(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
9,10-dimethoxy-6-[3-(5-nitro-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 171152990
(1S,9S)-5-nitro-11-[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127252843
(1R,9S)-5-nitro-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126417466

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 127253392) is (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCCCCn1cccc1)N1C[C@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2.
What is the InChIKey of (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DHMBLMIFYQVXIE-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N4O4/c26-20(6-2-1-3-9-22-10-4-5-11-22)23-13-16-12-17(15-23)18-7-8-19(25(28)29)21(27)24(18)14-16/h4-5,7-8,10-11,16-17H,1-3,6,9,12-15H2/t16-,17+/m1/s1.
What are the key properties of (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 398.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 127253392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).