tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine

C38H57Cl2N9O6 — CID 91548346

IUPACtert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32ClN5O4.C17H25ClN4O2/c1-5-15-14-25(19-18(22)12-17(13-23-19)27(29)30)10-11-26(15)16-6-8-24(9-7-16)20(28)31-21(2,3)4;1-2-13-12-20(8-9-21(13)14-6-4-3-5-7-14)17-16(18)10-15(11-19-17)22(23)24/h12-13,15-16H,5-11,14H2,1-4H3;10-11,13-14H,2-9,12H2,1H3/t15-;13-/m00/s1
InChIKeyDNCSWYVTYOQPTK-APOBRLNMSA-N
MW806.84 g/mol
LogP7.82
Rot. Bonds8

About tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine

tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine (PubChem CID 91548346) has the molecular formula C38H57Cl2N9O6 and a molecular weight of 806.84 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
PubChem CID91548346
Molecular FormulaC38H57Cl2N9O6
Molecular Weight806.84 g/mol
Exact Mass805.38
IUPAC Nametert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
SMILESCC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32ClN5O4.C17H25ClN4O2/c1-5-15-14-25(19-18(22)12-17(13-23-19)27(29)30)10-11-26(15)16-6-8-24(9-7-16)20(28)31-21(2,3)4;1-2-13-12-20(8-9-21(13)14-6-4-3-5-7-14)17-16(18)10-15(11-19-17)22(23)24/h12-13,15-16H,5-11,14H2,1-4H3;10-11,13-14H,2-9,12H2,1H3/t15-;13-/m00/s1
InChIKeyDNCSWYVTYOQPTK-APOBRLNMSA-N
XLogP7.82
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.84
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-oxido-2-propan-2-ylpyridin-1-ium-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146235673
tert-butyl 4-[(2S)-4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
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Tert-butyl 4-(5-chloro-3-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylate
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CID 59548752
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Tert-butyl 4-[4-(5-amino-3-chloro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
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4-(3-Chloro-5-nitro-pyridin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68540143
3-[1-(5-Chloro-3-nitro-2-pyridinyl)piperidin-4-yl]-1,3-oxazinan-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine?
The IUPAC name of tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine (CID 91548346) is tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine.
What is the SMILES notation for tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine?
The canonical SMILES for tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine is CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCCCC1.CC[C@H]1CN(c2ncc([N+](=O)[O-])cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine?
The InChIKey is DNCSWYVTYOQPTK-APOBRLNMSA-N. The full InChI is InChI=1S/C21H32ClN5O4.C17H25ClN4O2/c1-5-15-14-25(19-18(22)12-17(13-23-19)27(29)30)10-11-26(15)16-6-8-24(9-7-16)20(28)31-21(2,3)4;1-2-13-12-20(8-9-21(13)14-6-4-3-5-7-14)17-16(18)10-15(11-19-17)22(23)24/h12-13,15-16H,5-11,14H2,1-4H3;10-11,13-14H,2-9,12H2,1H3/t15-;13-/m00/s1.
What are the key properties of tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine?
tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine has a molecular weight of 806.84 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine is sourced from PubChem (CID 91548346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).