tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate

C28H38N4O2 — CID 130286703

IUPACtert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC(C)n1cc(C)c2c(C)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc21
InChIInChI=1S/C28H38N4O2/c1-8-21(4)32-18-20(3)26-19(2)15-23(16-24(26)32)22-9-10-25(29-17-22)30-11-13-31(14-12-30)27(33)34-28(5,6)7/h9-10,15-18,21H,8,11-14H2,1-7H3
InChIKeyXGJGQGQOXKHARL-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 130286703) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID130286703
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Nametert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC(C)n1cc(C)c2c(C)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc21
InChIInChI=1S/C28H38N4O2/c1-8-21(4)32-18-20(3)26-19(2)15-23(16-24(26)32)22-9-10-25(29-17-22)30-11-13-31(14-12-30)27(33)34-28(5,6)7/h9-10,15-18,21H,8,11-14H2,1-7H3
InChIKeyXGJGQGQOXKHARL-UHFFFAOYSA-N
XLogP6.35
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 102545634
tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 90178644
N-[1-(6-amino-4-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-1-butan-2-yl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]indole-4-carboxamide
CID 122436772
6-methyl-2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid
CID 138733551
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
1-[(2S)-butan-2-yl]-3-methyl-N-[(2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
CID 102527324
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 175400380
tert-butyl 4-[4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 90809141
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
1-butan-2-yl-N-[(6-methoxy-2-methyl-4-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indole-4-carboxamide
CID 130287190
tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 155226204

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 130286703) is tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate is CCC(C)n1cc(C)c2c(C)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc21.
What is the InChIKey of tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XGJGQGQOXKHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-8-21(4)32-18-20(3)26-19(2)15-23(16-24(26)32)22-9-10-25(29-17-22)30-11-13-31(14-12-30)27(33)34-28(5,6)7/h9-10,15-18,21H,8,11-14H2,1-7H3.
What are the key properties of tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 462.64 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 130286703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).