(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane

C45H77Br2ClN10O4 — CID 163786411

IUPAC(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(CCCl)CC1.C[C@@H]1CN(c2cc(Br)ccn2)C[C@H](C)N1.C[C@@H]1CN(c2cc(Br)ccn2)C[C@H](C)N1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H36BrN5O2.C11H16BrN3.C11H21ClN2O2.CH4/c1-17-15-27(20-14-19(23)6-7-24-20)16-18(2)28(17)13-10-25-8-11-26(12-9-25)21(29)30-22(3,4)5;1-8-6-15(7-9(2)14-8)11-5-10(12)3-4-13-11;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;/h6-7,14,17-18H,8-13,15-16H2,1-5H3;3-5,8-9,14H,6-7H2,1-2H3;4-9H2,1-3H3;1H4/t17-,18+;8-,9+;;
InChIKeyMSYOCNDNCNRUGK-HAVNQPLSSA-N
MW1017.44 g/mol
LogP7.74
Rot. Bonds7

About (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane

(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane (PubChem CID 163786411) has the molecular formula C45H77Br2ClN10O4 and a molecular weight of 1017.44 g/mol. Its IUPAC name is (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane.

Molecular Properties

Compound Name(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane
PubChem CID163786411
Molecular FormulaC45H77Br2ClN10O4
Molecular Weight1017.44 g/mol
Exact Mass1014.42
IUPAC Name(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCN(CCCl)CC1.C[C@@H]1CN(c2cc(Br)ccn2)C[C@H](C)N1.C[C@@H]1CN(c2cc(Br)ccn2)C[C@H](C)N1CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H36BrN5O2.C11H16BrN3.C11H21ClN2O2.CH4/c1-17-15-27(20-14-19(23)6-7-24-20)16-18(2)28(17)13-10-25-8-11-26(12-9-25)21(29)30-22(3,4)5;1-8-6-15(7-9(2)14-8)11-5-10(12)3-4-13-11;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;/h6-7,14,17-18H,8-13,15-16H2,1-5H3;3-5,8-9,14H,6-7H2,1-2H3;4-9H2,1-3H3;1H4/t17-,18+;8-,9+;;
InChIKeyMSYOCNDNCNRUGK-HAVNQPLSSA-N
XLogP7.74
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.44
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane?
The IUPAC name of (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane (CID 163786411) is (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane.
What is the SMILES notation for (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane?
The canonical SMILES for (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCN(CCCl)CC1.C[C@@H]1CN(c2cc(Br)ccn2)C[C@H](C)N1.C[C@@H]1CN(c2cc(Br)ccn2)C[C@H](C)N1CCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane?
The InChIKey is MSYOCNDNCNRUGK-HAVNQPLSSA-N. The full InChI is InChI=1S/C22H36BrN5O2.C11H16BrN3.C11H21ClN2O2.CH4/c1-17-15-27(20-14-19(23)6-7-24-20)16-18(2)28(17)13-10-25-8-11-26(12-9-25)21(29)30-22(3,4)5;1-8-6-15(7-9(2)14-8)11-5-10(12)3-4-13-11;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14;/h6-7,14,17-18H,8-13,15-16H2,1-5H3;3-5,8-9,14H,6-7H2,1-2H3;4-9H2,1-3H3;1H4/t17-,18+;8-,9+;;.
What are the key properties of (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane?
(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane has a molecular weight of 1017.44 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane is sourced from PubChem (CID 163786411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).