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

C27H32N4O5 — CID 93119200

IUPACethyl (3R)-1-[(4aS,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]23)C1
InChIInChI=1S/C27H32N4O5/c1-2-36-27(33)19-7-6-12-29(17-19)26(32)23-16-20-15-22(31(34)35)10-11-24(20)30-14-13-28(18-25(23)30)21-8-4-3-5-9-21/h3-5,8-11,15,19,23,25H,2,6-7,12-14,16-18H2,1H3/t19-,23-,25-/m1/s1
InChIKeyOFEWHQXAJXPCOK-RZPHLTDDSA-N
MW492.58 g/mol
LogP3.26
Rot. Bonds5

About 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

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 (PubChem CID 93119200) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (3R)-1-[(4aS,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
PubChem CID93119200
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nameethyl (3R)-1-[(4aS,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]23)C1
InChIInChI=1S/C27H32N4O5/c1-2-36-27(33)19-7-6-12-29(17-19)26(32)23-16-20-15-22(31(34)35)10-11-24(20)30-14-13-28(18-25(23)30)21-8-4-3-5-9-21/h3-5,8-11,15,19,23,25H,2,6-7,12-14,16-18H2,1H3/t19-,23-,25-/m1/s1
InChIKeyOFEWHQXAJXPCOK-RZPHLTDDSA-N
XLogP3.26
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.26
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

ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 99730204
ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
CID 42800933
ethyl 4-[(4aS,5S)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123315
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123205
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
ethyl 4-(8-nitro-3-pyrimidin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl)piperazine-1-carboxylate
CID 42803565
2-[(4aR,5R)-8-nitro-5-(pyrrolidine-1-carbonyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
CID 98624181
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118889
ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 99728369
ethyl 4-[(4aS,5R)-3-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
CID 93123170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]23)C1.
What is the InChIKey of 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?
The InChIKey is OFEWHQXAJXPCOK-RZPHLTDDSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-2-36-27(33)19-7-6-12-29(17-19)26(32)23-16-20-15-22(31(34)35)10-11-24(20)30-14-13-28(18-25(23)30)21-8-4-3-5-9-21/h3-5,8-11,15,19,23,25H,2,6-7,12-14,16-18H2,1H3/t19-,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 492.58 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93119200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).