tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate

C36H39N3O3 — CID 90903699

IUPACtert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(O)C(C1CN(C(=O)OC(C)(C)C)CCN1)n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C36H39N3O3/c1-24(40)34(31-23-38(20-19-37-31)35(41)42-36(2,3)4)39-32-17-15-27(25-11-7-5-8-12-25)21-29(32)30-22-28(16-18-33(30)39)26-13-9-6-10-14-26/h5-18,21-22,24,31,34,37,40H,19-20,23H2,1-4H3
InChIKeyMYLSFFWSIPDXSV-UHFFFAOYSA-N
MW561.73 g/mol
LogP7.26
Rot. Bonds5

About tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate

tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 90903699) has the molecular formula C36H39N3O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID90903699
Molecular FormulaC36H39N3O3
Molecular Weight561.73 g/mol
Exact Mass561.30
IUPAC Nametert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCC(O)C(C1CN(C(=O)OC(C)(C)C)CCN1)n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
InChIInChI=1S/C36H39N3O3/c1-24(40)34(31-23-38(20-19-37-31)35(41)42-36(2,3)4)39-32-17-15-27(25-11-7-5-8-12-25)21-29(32)30-22-28(16-18-33(30)39)26-13-9-6-10-14-26/h5-18,21-22,24,31,34,37,40H,19-20,23H2,1-4H3
InChIKeyMYLSFFWSIPDXSV-UHFFFAOYSA-N
XLogP7.26
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Cyclohexylamino)-3-(6-methyl-3,4-dihydro-1H-carbazol-9(2H)-YL)propan-2-OL
CID 961704
1-(2,3-Diphenylindolyl)-3-[4-benzylpiperazinyl]propan-2-ol
CID 4055631
1-(4-Benzyl-piperazin-1-yl)-3-(5-methyl-2,3-diphenyl-indol-1-yl)-propan-2-ol
CID 2855218
1-(5-Methyl-2,3-diphenylindol-1-yl)-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-ol
CID 44522005
1-Carbazol-9-yl-3-piperazin-1-yl-propan-2-ol
CID 567473
tert-butyl 2-[5-fluoro-6-[[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-2-pyridinyl]indole-1-carboxylate
CID 68312866
1-(5-Methyl-2,3-diphenylindol-1-yl)-3-(2-phenylethylamino)propan-2-ol;hydrochloride
CID 45489305
CID 16195112
CID 16195112
1-Isopropylamino-3-(8-methyl-1,2,3a,4,5,6-hexahydro-pyrazino[3,2,1-jk]carbazol-3-yl)-propan-2-ol
CID 23724303
3-[3-(3,6-Difluorocarbazol-9-yl)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 145966896
3H-Pyrazino[3,2,1-jk]carbazole-3-ethanol, 1,2,3a,4,5,6-hexahydro-8-methyl-alpha-[[(1-methylethyl)amino]methyl]-
CID 488175
1-(9H-carbazol-9-yl)-3-[(4-methylphenyl)amino]propan-2-ol
CID 3101119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate (CID 90903699) is tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate is CC(O)C(C1CN(C(=O)OC(C)(C)C)CCN1)n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.
What is the InChIKey of tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is MYLSFFWSIPDXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3/c1-24(40)34(31-23-38(20-19-37-31)35(41)42-36(2,3)4)39-32-17-15-27(25-11-7-5-8-12-25)21-29(32)30-22-28(16-18-33(30)39)26-13-9-6-10-14-26/h5-18,21-22,24,31,34,37,40H,19-20,23H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate?
tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3,6-diphenylcarbazol-9-yl)-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 90903699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).