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

C38H50N4O5 — CID 121294621

IUPACethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C38H50N4O5/c1-7-46-36(43)23-32(28-11-12-28)29-15-18-39-35(21-29)47-24-27-16-19-41(20-17-27)33-22-30(45-6)13-14-31(33)37(44)42(25-38(3,4)5)34-10-8-9-26(2)40-34/h8-10,13-15,18,21-22,27-28,32H,7,11-12,16-17,19-20,23-25H2,1-6H3/t32-/m0/s1
InChIKeyBFARJBMJCVFOTI-YTTGMZPUSA-N
MW642.84 g/mol
LogP7.23
Rot. Bonds13

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

ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (PubChem CID 121294621) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 g/mol. Its IUPAC name is ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
PubChem CID121294621
Molecular FormulaC38H50N4O5
Molecular Weight642.84 g/mol
Exact Mass642.38
IUPAC Nameethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1
InChIInChI=1S/C38H50N4O5/c1-7-46-36(43)23-32(28-11-12-28)29-15-18-39-35(21-29)47-24-27-16-19-41(20-17-27)33-22-30(45-6)13-14-31(33)37(44)42(25-38(3,4)5)34-10-8-9-26(2)40-34/h8-10,13-15,18,21-22,27-28,32H,7,11-12,16-17,19-20,23-25H2,1-6H3/t32-/m0/s1
InChIKeyBFARJBMJCVFOTI-YTTGMZPUSA-N
XLogP7.23
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-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 (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate (CID 121294621) is ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is CCOC(=O)C[C@H](c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1)C1CC1.
What is the InChIKey of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is BFARJBMJCVFOTI-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H50N4O5/c1-7-46-36(43)23-32(28-11-12-28)29-15-18-39-35(21-29)47-24-27-16-19-41(20-17-27)33-22-30(45-6)13-14-31(33)37(44)42(25-38(3,4)5)34-10-8-9-26(2)40-34/h8-10,13-15,18,21-22,27-28,32H,7,11-12,16-17,19-20,23-25H2,1-6H3/t32-/m0/s1.
What are the key properties of ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate?
ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 642.84 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 121294621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).