ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

C39H52N4O5 — CID 121294391

IUPACethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cc(C)cc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C39H52N4O5/c1-8-47-37(44)23-33(29-9-10-29)30-13-16-40-36(21-30)48-24-28-14-17-42(18-15-28)34-22-31(46-7)11-12-32(34)38(45)43(25-39(4,5)6)35-20-26(2)19-27(3)41-35/h11-13,16,19-22,28-29,33H,8-10,14-15,17-18,23-25H2,1-7H3
InChIKeyMZHZZWBHUDTHMO-UHFFFAOYSA-N
MW656.87 g/mol
LogP7.54
Rot. Bonds13

About ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate

ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294391) has the molecular formula C39H52N4O5 and a molecular weight of 656.87 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
PubChem CID121294391
Molecular FormulaC39H52N4O5
Molecular Weight656.87 g/mol
Exact Mass656.39
IUPAC Nameethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cc(C)cc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C39H52N4O5/c1-8-47-37(44)23-33(29-9-10-29)30-13-16-40-36(21-30)48-24-28-14-17-42(18-15-28)34-22-31(46-7)11-12-32(34)38(45)43(25-39(4,5)6)35-20-26(2)19-27(3)41-35/h11-13,16,19-22,28-29,33H,8-10,14-15,17-18,23-25H2,1-7H3
InChIKeyMZHZZWBHUDTHMO-UHFFFAOYSA-N
XLogP7.54
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294391) is ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cc(C)cc(C)n3)CC2)c1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is MZHZZWBHUDTHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O5/c1-8-47-37(44)23-33(29-9-10-29)30-13-16-40-36(21-30)48-24-28-14-17-42(18-15-28)34-22-31(46-7)11-12-32(34)38(45)43(25-39(4,5)6)35-20-26(2)19-27(3)41-35/h11-13,16,19-22,28-29,33H,8-10,14-15,17-18,23-25H2,1-7H3.
What are the key properties of ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 656.87 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).