tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate

C27H31N5O2 — CID 122689271

IUPACtert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate
SMILESCn1ccc2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)cc4nccnc34)cc21
InChIInChI=1S/C27H31N5O2/c1-27(2,3)34-26(33)32-13-8-20(9-14-32)30-21-16-22(25-23(17-21)28-10-11-29-25)19-6-5-18-7-12-31(4)24(18)15-19/h5-7,10-12,15-17,20,30H,8-9,13-14H2,1-4H3
InChIKeyQWZROFILKVTWCH-UHFFFAOYSA-N
MW457.58 g/mol
LogP5.60
Rot. Bonds3

About tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 122689271) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate
PubChem CID122689271
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Nametert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate
SMILESCn1ccc2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)cc4nccnc34)cc21
InChIInChI=1S/C27H31N5O2/c1-27(2,3)34-26(33)32-13-8-20(9-14-32)30-21-16-22(25-23(17-21)28-10-11-29-25)19-6-5-18-7-12-31(4)24(18)15-19/h5-7,10-12,15-17,20,30H,8-9,13-14H2,1-4H3
InChIKeyQWZROFILKVTWCH-UHFFFAOYSA-N
XLogP5.60
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate (CID 122689271) is tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate is Cn1ccc2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)cc4nccnc34)cc21.
What is the InChIKey of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is QWZROFILKVTWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2,3)34-26(33)32-13-8-20(9-14-32)30-21-16-22(25-23(17-21)28-10-11-29-25)19-6-5-18-7-12-31(4)24(18)15-19/h5-7,10-12,15-17,20,30H,8-9,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122689271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).