(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

C28H34N4O6 — CID 163125391

IUPAC(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)CC1
InChIInChI=1S/C28H34N4O6/c1-2-38-28(35)17-8-10-29(11-9-17)27(34)22-14-18-13-21(32(36)37)6-7-24(18)31-15-19-12-20(26(22)31)16-30-23(19)4-3-5-25(30)33/h3-7,13,17,19-20,22,26,32,36H,2,8-12,14-16H2,1H3/t19?,20?,22-,26+/m1/s1
InChIKeyDCHZJOQTDUBKSX-BSVYFJRFSA-N
MW522.60 g/mol
LogP1.22
Rot. Bonds4

About (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (PubChem CID 163125391) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

Molecular Properties

Compound Name(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
PubChem CID163125391
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)CC1
InChIInChI=1S/C28H34N4O6/c1-2-38-28(35)17-8-10-29(11-9-17)27(34)22-14-18-13-21(32(36)37)6-7-24(18)31-15-19-12-20(26(22)31)16-30-23(19)4-3-5-25(30)33/h3-7,13,17,19-20,22,26,32,36H,2,8-12,14-16H2,1H3/t19?,20?,22-,26+/m1/s1
InChIKeyDCHZJOQTDUBKSX-BSVYFJRFSA-N
XLogP1.22
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide with MolForge

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Related Compounds

ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
CID 155486559
(2S,3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
CID 127252692
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-7-[hydroxy(oxido)amino]-N-(2-methoxyethyl)-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
CID 163173927
N-hydroxy-4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzeneamine oxide
CID 163119922
ethyl 1-[(2S)-1-propanoyl-2,3-dihydroindole-2-carbonyl]piperidine-4-carboxylate
CID 92715776
ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate
CID 5233283
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
ethyl 1-[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 17080683
ethyl 1-[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9350886
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
ethyl (3R)-1-[(4aS,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 93119200

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
The IUPAC name of (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (CID 163125391) is (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.
What is the SMILES notation for (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
The canonical SMILES for (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is CCOC(=O)C1CCN(C(=O)[C@@H]2Cc3cc([NH+]([O-])O)ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)CC1.
What is the InChIKey of (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
The InChIKey is DCHZJOQTDUBKSX-BSVYFJRFSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-2-38-28(35)17-8-10-29(11-9-17)27(34)22-14-18-13-21(32(36)37)6-7-24(18)31-15-19-12-20(26(22)31)16-30-23(19)4-3-5-25(30)33/h3-7,13,17,19-20,22,26,32,36H,2,8-12,14-16H2,1H3/t19?,20?,22-,26+/m1/s1.
What are the key properties of (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?
(2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide has a molecular weight of 522.60 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-ethoxycarbonylpiperidine-1-carbonyl)-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is sourced from PubChem (CID 163125391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).