tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate

C38H50N4O5 — CID 130200039

IUPACtert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(CC)c4)C(C)CCC3)n2)c1C
InChIInChI=1S/C38H50N4O5/c1-8-27-22-29(16-17-30(27)28-18-20-41(21-19-28)37(44)47-38(5,6)7)46-24-33-25(3)12-10-13-31(33)34-14-11-15-35(40-34)42-26(4)32(23-39-42)36(43)45-9-2/h11,14-17,22-23,25,28H,8-10,12-13,18-21,24H2,1-7H3
InChIKeyMKPUFJOTPHRGJP-UHFFFAOYSA-N
MW642.84 g/mol
LogP8.08
Rot. Bonds9

About tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate (PubChem CID 130200039) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
PubChem CID130200039
Molecular FormulaC38H50N4O5
Molecular Weight642.84 g/mol
Exact Mass642.38
IUPAC Nametert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(CC)c4)C(C)CCC3)n2)c1C
InChIInChI=1S/C38H50N4O5/c1-8-27-22-29(16-17-30(27)28-18-20-41(21-19-28)37(44)47-38(5,6)7)46-24-33-25(3)12-10-13-31(33)34-14-11-15-35(40-34)42-26(4)32(23-39-42)36(43)45-9-2/h11,14-17,22-23,25,28H,8-10,12-13,18-21,24H2,1-7H3
InChIKeyMKPUFJOTPHRGJP-UHFFFAOYSA-N
XLogP8.08
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 130200054
ethyl 5-ethyl-1-[6-[2-[[3-ethyl-4-(1-methylpiperidin-4-yl)phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 137412713
5-ethyl-1-[6-[2-[[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]phenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130200076
3-[4-carboxy-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-ethylpyrazol-3-yl]-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-3-methylcyclohexen-1-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 137404756
tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130200045
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130203255
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626304
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 130203079
tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130208534
4-[4-[[(1S)-7-[6-(4-ethoxycarbonyl-5-methoxypyrazol-1-yl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethylphenyl]piperidine-1-carboxylic acid
CID 129246933
1-[6-[3-[4-(1-ethoxycarbonylpiperidin-4-yl)-3-ethylphenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
CID 118627985
ethyl 5-methyl-1-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
CID 130211510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate (CID 130200039) is tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3=C(COc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)c(CC)c4)C(C)CCC3)n2)c1C.
What is the InChIKey of tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate?
The InChIKey is MKPUFJOTPHRGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O5/c1-8-27-22-29(16-17-30(27)28-18-20-41(21-19-28)37(44)47-38(5,6)7)46-24-33-25(3)12-10-13-31(33)34-14-11-15-35(40-34)42-26(4)32(23-39-42)36(43)45-9-2/h11,14-17,22-23,25,28H,8-10,12-13,18-21,24H2,1-7H3.
What are the key properties of tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate has a molecular weight of 642.84 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[6-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)-2-pyridinyl]-6-methylcyclohexen-1-yl]methoxy]-2-ethylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 130200039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).