tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde

C31H46N4O4 — CID 143647076

IUPACtert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde
SMILESC=O.C=O.CNC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2ccnc3[nH]c(C(C)(C)C)cc23)cc1
InChIInChI=1S/C18H20N2.C11H22N2O2.2CH2O/c1-12-5-7-13(8-6-12)14-9-10-19-17-15(14)11-16(20-17)18(2,3)4;1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13;2*1-2/h5-11H,1-4H3,(H,19,20);9,12H,5-8H2,1-4H3;2*1H2
InChIKeyBMXUFYBTUXHFJI-UHFFFAOYSA-N
MW538.73 g/mol
LogP6.07
Rot. Bonds2

About tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde

tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde (PubChem CID 143647076) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde.

Molecular Properties

Compound Nametert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde
PubChem CID143647076
Molecular FormulaC31H46N4O4
Molecular Weight538.73 g/mol
Exact Mass538.35
IUPAC Nametert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde
SMILESC=O.C=O.CNC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2ccnc3[nH]c(C(C)(C)C)cc23)cc1
InChIInChI=1S/C18H20N2.C11H22N2O2.2CH2O/c1-12-5-7-13(8-6-12)14-9-10-19-17-15(14)11-16(20-17)18(2,3)4;1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13;2*1-2/h5-11H,1-4H3,(H,19,20);9,12H,5-8H2,1-4H3;2*1H2
InChIKeyBMXUFYBTUXHFJI-UHFFFAOYSA-N
XLogP6.07
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate
CID 132820170
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CID 167016405
tert-butyl 4-[[4-[4-(2-hydroxyethylsulfinamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperazine-1-carboxylate
CID 68634334
tert-butyl 4-[[3-(hydroxyamino)-4-naphthalen-2-yl-2-pyridinyl]amino]piperidine-1-carboxylate
CID 143770885
tert-butyl 4-[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 162748913
tert-butyl 4-hydroxy-4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
CID 170437281
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328215
tert-butyl 4-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]piperidine-1-carboxylate
CID 118537641
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene
CID 143647097
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde?
The IUPAC name of tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde (CID 143647076) is tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde.
What is the SMILES notation for tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde?
The canonical SMILES for tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde is C=O.C=O.CNC1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2ccnc3[nH]c(C(C)(C)C)cc23)cc1.
What is the InChIKey of tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde?
The InChIKey is BMXUFYBTUXHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.C11H22N2O2.2CH2O/c1-12-5-7-13(8-6-12)14-9-10-19-17-15(14)11-16(20-17)18(2,3)4;1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13;2*1-2/h5-11H,1-4H3,(H,19,20);9,12H,5-8H2,1-4H3;2*1H2.
What are the key properties of tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde?
tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde has a molecular weight of 538.73 g/mol, XLogP of 6.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methylamino)piperidine-1-carboxylate;2-tert-butyl-4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine;formaldehyde is sourced from PubChem (CID 143647076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).