tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

C33H39N5O6 — CID 163220102

IUPACtert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(N(C(=O)OCc2ccccc2)c2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H39N5O6/c1-22-18-25(42-6)12-13-26(22)38(32(41)43-21-23-10-8-7-9-11-23)29-19-27-28(20-34-29)35(5)30(39)37(27)24-14-16-36(17-15-24)31(40)44-33(2,3)4/h7-13,18-20,24H,14-17,21H2,1-6H3
InChIKeySDRVYBWVZCZPKH-UHFFFAOYSA-N
MW601.70 g/mol
LogP6.10
Rot. Bonds6

About tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 163220102) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID163220102
Molecular FormulaC33H39N5O6
Molecular Weight601.70 g/mol
Exact Mass601.29
IUPAC Nametert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(N(C(=O)OCc2ccccc2)c2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C33H39N5O6/c1-22-18-25(42-6)12-13-26(22)38(32(41)43-21-23-10-8-7-9-11-23)29-19-27-28(20-34-29)35(5)30(39)37(27)24-14-16-36(17-15-24)31(40)44-33(2,3)4/h7-13,18-20,24H,14-17,21H2,1-6H3
InChIKeySDRVYBWVZCZPKH-UHFFFAOYSA-N
XLogP6.10
TPSA108.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 125461639
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
tert-butyl 4-[3-hydroxypropyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 22894079
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671553
tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694
tert-butyl 4-[1-oxo-7-(2-oxo-2-phenylmethoxyethyl)-2-azaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
CID 58237196
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate (CID 163220102) is tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(N(C(=O)OCc2ccccc2)c2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is SDRVYBWVZCZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-22-18-25(42-6)12-13-26(22)38(32(41)43-21-23-10-8-7-9-11-23)29-19-27-28(20-34-29)35(5)30(39)37(27)24-14-16-36(17-15-24)31(40)44-33(2,3)4/h7-13,18-20,24H,14-17,21H2,1-6H3.
What are the key properties of tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 601.70 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163220102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).