ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

C20H31N3O3 — CID 78318147

IUPACethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cnccc3OC)CC2)CC1
InChIInChI=1S/C20H31N3O3/c1-3-26-20(24)23-11-4-5-17(9-14-23)22-12-7-16(8-13-22)18-15-21-10-6-19(18)25-2/h6,10,15-17H,3-5,7-9,11-14H2,1-2H3
InChIKeyBRGRXHWXHNIEOQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318147) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318147
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nameethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cnccc3OC)CC2)CC1
InChIInChI=1S/C20H31N3O3/c1-3-26-20(24)23-11-4-5-17(9-14-23)22-12-7-16(8-13-22)18-15-21-10-6-19(18)25-2/h6,10,15-17H,3-5,7-9,11-14H2,1-2H3
InChIKeyBRGRXHWXHNIEOQ-UHFFFAOYSA-N
XLogP3.28
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(3-methoxy-4-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78319058
ethyl 4-[4-(4-methoxypyridazin-3-yl)piperidin-1-yl]azepane-1-carboxylate
CID 78318316
ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
ethyl 4-[4-[2-(fluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 118604292
ethyl 4-[4-[2-(2-methylpyrazol-3-yl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 78318255
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118
ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
ethyl 4-[4-[1-(dimethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123856999
ethyl 4-[4-[5-(acetamidomethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 78318934

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78318147) is ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cnccc3OC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is BRGRXHWXHNIEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-26-20(24)23-11-4-5-17(9-14-23)22-12-7-16(8-13-22)18-15-21-10-6-19(18)25-2/h6,10,15-17H,3-5,7-9,11-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).