tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate

C26H40N4O3 — CID 123560284

IUPACtert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NC2CCC(c3c[nH]c4ccccc34)CC2)C(N)O)CC1
InChIInChI=1S/C26H40N4O3/c1-26(2,3)33-25(32)30-14-12-18(13-15-30)23(24(27)31)29-19-10-8-17(9-11-19)21-16-28-22-7-5-4-6-20(21)22/h4-7,16-19,23-24,28-29,31H,8-15,27H2,1-3H3
InChIKeySCVPJYIQYCCJBQ-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 123560284) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID123560284
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC Nametert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NC2CCC(c3c[nH]c4ccccc34)CC2)C(N)O)CC1
InChIInChI=1S/C26H40N4O3/c1-26(2,3)33-25(32)30-14-12-18(13-15-30)23(24(27)31)29-19-10-8-17(9-11-19)21-16-28-22-7-5-4-6-20(21)22/h4-7,16-19,23-24,28-29,31H,8-15,27H2,1-3H3
InChIKeySCVPJYIQYCCJBQ-UHFFFAOYSA-N
XLogP4.08
TPSA103.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[bis(methylsulfonyl)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617726
tert-butyl 4-[5-[(S)-chloro(cyclopropyl)methyl]-1H-indol-3-yl]piperidine-1-carboxylate
CID 139510374
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidine-1-carboxylate;dichloromethane;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[4-(1H-indol-3-yl)piperidin-1-yl]-3-piperidin-4-ylpropan-1-ol
CID 159790682
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655676
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675
2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23656071
2-[1-[3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 67775708
2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide
CID 57344296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate (CID 123560284) is tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NC2CCC(c3c[nH]c4ccccc34)CC2)C(N)O)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is SCVPJYIQYCCJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O3/c1-26(2,3)33-25(32)30-14-12-18(13-15-30)23(24(27)31)29-19-10-8-17(9-11-19)21-16-28-22-7-5-4-6-20(21)22/h4-7,16-19,23-24,28-29,31H,8-15,27H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-2-hydroxy-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123560284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).