5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

C36H53BrN8O4 — CID 160910540

IUPAC5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc2c(cnn2C)c1.Cn1ncc2cc(Br)ccc21
InChIInChI=1S/C18H26N4O2.C10H20N2O2.C8H7BrN2/c1-13-12-21(17(23)24-18(2,3)4)8-9-22(13)15-6-7-16-14(10-15)11-19-20(16)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-11-8-3-2-7(9)4-6(8)5-10-11/h6-7,10-11,13H,8-9,12H2,1-5H3;8,11H,5-7H2,1-4H3;2-5H,1H3/t13-;8-;/m00./s1
InChIKeySQSFVNDGIDSUHR-IYCKEPERSA-N
MW741.78 g/mol
LogP6.57
Rot. Bonds1

About 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (PubChem CID 160910540) has the molecular formula C36H53BrN8O4 and a molecular weight of 741.78 g/mol. Its IUPAC name is 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
PubChem CID160910540
Molecular FormulaC36H53BrN8O4
Molecular Weight741.78 g/mol
Exact Mass740.34
IUPAC Name5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc2c(cnn2C)c1.Cn1ncc2cc(Br)ccc21
InChIInChI=1S/C18H26N4O2.C10H20N2O2.C8H7BrN2/c1-13-12-21(17(23)24-18(2,3)4)8-9-22(13)15-6-7-16-14(10-15)11-19-20(16)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-11-8-3-2-7(9)4-6(8)5-10-11/h6-7,10-11,13H,8-9,12H2,1-5H3;8,11H,5-7H2,1-4H3;2-5H,1H3/t13-;8-;/m00./s1
InChIKeySQSFVNDGIDSUHR-IYCKEPERSA-N
XLogP6.57
TPSA109.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.78
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl (3S)-3-methyl-4-[1-(tripropyl-λ4-sulfanyl)indol-5-yl]piperazine-1-carboxylate
CID 134368753
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The IUPAC name of 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (CID 160910540) is 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc2c(cnn2C)c1.Cn1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
The InChIKey is SQSFVNDGIDSUHR-IYCKEPERSA-N. The full InChI is InChI=1S/C18H26N4O2.C10H20N2O2.C8H7BrN2/c1-13-12-21(17(23)24-18(2,3)4)8-9-22(13)15-6-7-16-14(10-15)11-19-20(16)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-11-8-3-2-7(9)4-6(8)5-10-11/h6-7,10-11,13H,8-9,12H2,1-5H3;8,11H,5-7H2,1-4H3;2-5H,1H3/t13-;8-;/m00./s1.
What are the key properties of 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?
5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate has a molecular weight of 741.78 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylindazole;tert-butyl (3S)-3-methyl-4-(1-methylindazol-5-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 160910540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).