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

C39H52N4O5 — CID 121294364

IUPACethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OC(C)C2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C39H52N4O5/c1-8-47-37(44)24-33(29-12-13-29)30-16-19-40-36(22-30)48-27(3)28-17-20-42(21-18-28)34-23-31(46-7)14-15-32(34)38(45)43(25-39(4,5)6)35-11-9-10-26(2)41-35/h9-11,14-16,19,22-23,27-29,33H,8,12-13,17-18,20-21,24-25H2,1-7H3
InChIKeyKEFWJNZHFXIIFB-UHFFFAOYSA-N
MW656.87 g/mol
LogP7.62
Rot. Bonds13

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

ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate (PubChem CID 121294364) has the molecular formula C39H52N4O5 and a molecular weight of 656.87 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate
PubChem CID121294364
Molecular FormulaC39H52N4O5
Molecular Weight656.87 g/mol
Exact Mass656.39
IUPAC Nameethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccnc(OC(C)C2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C39H52N4O5/c1-8-47-37(44)24-33(29-12-13-29)30-16-19-40-36(22-30)48-27(3)28-17-20-42(21-18-28)34-23-31(46-7)14-15-32(34)38(45)43(25-39(4,5)6)35-11-9-10-26(2)41-35/h9-11,14-16,19,22-23,27-29,33H,8,12-13,17-18,20-21,24-25H2,1-7H3
InChIKeyKEFWJNZHFXIIFB-UHFFFAOYSA-N
XLogP7.62
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 ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 45273583
CID 45273583
CID 90479828
CID 90479828
CID 121294254
CID 121294254
CID 121294284
CID 121294284
CID 121294307
CID 121294307
CID 121294346
CID 121294346
CID 121294359
CID 121294359
CID 121294363
CID 121294363
CID 121294396
CID 121294396
CID 121294455
CID 121294455
CID 121294461
CID 121294461
CID 121294843
CID 121294843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate (CID 121294364) is ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate is CCOC(=O)CC(c1ccnc(OC(C)C2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate?
The InChIKey is KEFWJNZHFXIIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O5/c1-8-47-37(44)24-33(29-12-13-29)30-16-19-40-36(22-30)48-27(3)28-17-20-42(21-18-28)34-23-31(46-7)14-15-32(34)38(45)43(25-39(4,5)6)35-11-9-10-26(2)41-35/h9-11,14-16,19,22-23,27-29,33H,8,12-13,17-18,20-21,24-25H2,1-7H3.
What are the key properties of ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate?
ethyl 3-cyclopropyl-3-[2-[1-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate has a molecular weight of 656.87 g/mol, XLogP of 7.62, 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-[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]ethoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).