ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate

C21H33N3O4 — CID 153377411

IUPACethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate
SMILESCCOC(=O)ON1C(C)CC(N2CCC(c3cccnc3OC)CC2)CC1C
InChIInChI=1S/C21H33N3O4/c1-5-27-21(25)28-24-15(2)13-18(14-16(24)3)23-11-8-17(9-12-23)19-7-6-10-22-20(19)26-4/h6-7,10,15-18H,5,8-9,11-14H2,1-4H3
InChIKeyOBXFBKVIRXWQIC-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.60
Rot. Bonds5

About ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate

ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate (PubChem CID 153377411) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate
PubChem CID153377411
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate
SMILESCCOC(=O)ON1C(C)CC(N2CCC(c3cccnc3OC)CC2)CC1C
InChIInChI=1S/C21H33N3O4/c1-5-27-21(25)28-24-15(2)13-18(14-16(24)3)23-11-8-17(9-12-23)19-7-6-10-22-20(19)26-4/h6-7,10,15-18H,5,8-9,11-14H2,1-4H3
InChIKeyOBXFBKVIRXWQIC-UHFFFAOYSA-N
XLogP3.60
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate with MolForge

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Related Compounds

1-[(6-Methoxy-3-pyridinyl)methyl]-4-(4-phenylcyclohexyl)piperazine
CID 162647878
US10030012, Example 52
CID 78318202
(NE)-N-[[6-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]methylidene]hydroxylamine
CID 71492941
US10030012, Example 47
CID 78318146
US10030012, Example 53
CID 78318203
US10030012, Example 55
CID 78318205
US10030012, Example 85
CID 78318451
US10030012, Example 86
CID 78318452
US10030012, Example 34
CID 78318996
US10030012, Example 35
CID 78318997
US10030012, Example 42
CID 78319056
9-[(2-Methoxy-3-pyridinyl)methyl]-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396244

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate?
The IUPAC name of ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate (CID 153377411) is ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate.
What is the SMILES notation for ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate?
The canonical SMILES for ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate is CCOC(=O)ON1C(C)CC(N2CCC(c3cccnc3OC)CC2)CC1C.
What is the InChIKey of ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate?
The InChIKey is OBXFBKVIRXWQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-27-21(25)28-24-15(2)13-18(14-16(24)3)23-11-8-17(9-12-23)19-7-6-10-22-20(19)26-4/h6-7,10,15-18H,5,8-9,11-14H2,1-4H3.
What are the key properties of ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate?
ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate has a molecular weight of 391.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]-2,6-dimethylpiperidin-1-yl] carbonate is sourced from PubChem (CID 153377411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).