tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate

C31H42N6O6 — CID 66745112

IUPACtert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCNCC2)nc1-c1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42N6O6/c1-29(2,3)41-26(38)36-21-13-11-10-12-20(21)18-22(36)24-25(33-19-23(34-24)35-16-14-32-15-17-35)37(27(39)42-30(4,5)6)28(40)43-31(7,8)9/h10-13,18-19,32H,14-17H2,1-9H3
InChIKeyADUMHRRLFQNOHZ-UHFFFAOYSA-N
MW594.71 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate

tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate (PubChem CID 66745112) has the molecular formula C31H42N6O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate
PubChem CID66745112
Molecular FormulaC31H42N6O6
Molecular Weight594.71 g/mol
Exact Mass594.32
IUPAC Nametert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCNCC2)nc1-c1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42N6O6/c1-29(2,3)41-26(38)36-21-13-11-10-12-20(21)18-22(36)24-25(33-19-23(34-24)35-16-14-32-15-17-35)37(27(39)42-30(4,5)6)28(40)43-31(7,8)9/h10-13,18-19,32H,14-17H2,1-9H3
InChIKeyADUMHRRLFQNOHZ-UHFFFAOYSA-N
XLogP5.97
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-(5-methyl-1H-pyrazol-3-yl)-5-piperazin-1-ylpyrazin-2-yl]carbamate
CID 141415409
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate
CID 66744546
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 2-(6-oxo-1H-pyrimidin-5-yl)indole-1-carboxylate
CID 122200469
tert-butyl 2-(3-fluorophenyl)indole-1-carboxylate
CID 154706702
tert-butyl 2-(5-methoxycarbonyl-1,2,3,4-tetrahydropyridin-6-yl)indole-1-carboxylate
CID 141211122
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 2-naphthalen-2-ylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 16741844
tert-butyl 2-(6-acetamido-2-pyridinyl)indole-1-carboxylate
CID 177047458
tert-butyl N-phenyl-N-(piperazine-1-carbonyl)carbamate
CID 91520427
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate (CID 66745112) is tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCNCC2)nc1-c1cc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate?
The InChIKey is ADUMHRRLFQNOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6/c1-29(2,3)41-26(38)36-21-13-11-10-12-20(21)18-22(36)24-25(33-19-23(34-24)35-16-14-32-15-17-35)37(27(39)42-30(4,5)6)28(40)43-31(7,8)9/h10-13,18-19,32H,14-17H2,1-9H3.
What are the key properties of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate?
tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-piperazin-1-ylpyrazin-2-yl]indole-1-carboxylate is sourced from PubChem (CID 66745112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).