ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate

C26H31N5O6 — CID 92695042

IUPACethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H31N5O6/c1-2-37-26(34)28-10-8-20(9-11-28)27-21-7-6-18(13-23(21)31(35)36)25(33)29-14-17-12-19(16-29)22-4-3-5-24(32)30(22)15-17/h3-7,13,17,19-20,27H,2,8-12,14-16H2,1H3/t17-,19+/m1/s1
InChIKeyIASDNMBEPIFSAJ-MJGOQNOKSA-N
MW509.56 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate

ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate (PubChem CID 92695042) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate
PubChem CID92695042
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Nameethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H31N5O6/c1-2-37-26(34)28-10-8-20(9-11-28)27-21-7-6-18(13-23(21)31(35)36)25(33)29-14-17-12-19(16-29)22-4-3-5-24(32)30(22)15-17/h3-7,13,17,19-20,27H,2,8-12,14-16H2,1H3/t17-,19+/m1/s1
InChIKeyIASDNMBEPIFSAJ-MJGOQNOKSA-N
XLogP3.05
TPSA127.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.05
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'}

Analyze ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126479372
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
ethyl 4-[3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]piperazine-1-carboxylate
CID 23768529
ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 46371142
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
ethyl 4-[[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]piperidine-1-carboxylate
CID 46370896
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate (CID 92695042) is ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(C(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate?
The InChIKey is IASDNMBEPIFSAJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-2-37-26(34)28-10-8-20(9-11-28)27-21-7-6-18(13-23(21)31(35)36)25(33)29-14-17-12-19(16-29)22-4-3-5-24(32)30(22)15-17/h3-7,13,17,19-20,27H,2,8-12,14-16H2,1H3/t17-,19+/m1/s1.
What are the key properties of ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate?
ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 92695042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).