ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

C20H31N3O3 — CID 78318451

IUPACethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](N2CCC(c3cccnc3OC)CC2)CC1
InChIInChI=1S/C20H31N3O3/c1-3-26-20(24)23-12-5-6-17(10-15-23)22-13-8-16(9-14-22)18-7-4-11-21-19(18)25-2/h4,7,11,16-17H,3,5-6,8-10,12-15H2,1-2H3/t17-/m0/s1
InChIKeyIDDOIYOURRKCMR-KRWDZBQOSA-N
MW361.49 g/mol
LogP3.28
Rot. Bonds4

About ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate

ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318451) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318451
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nameethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](N2CCC(c3cccnc3OC)CC2)CC1
InChIInChI=1S/C20H31N3O3/c1-3-26-20(24)23-12-5-6-17(10-15-23)22-13-8-16(9-14-22)18-7-4-11-21-19(18)25-2/h4,7,11,16-17H,3,5-6,8-10,12-15H2,1-2H3/t17-/m0/s1
InChIKeyIDDOIYOURRKCMR-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate (CID 78318451) is ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCC[C@H](N2CCC(c3cccnc3OC)CC2)CC1.
What is the InChIKey of ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is IDDOIYOURRKCMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-26-20(24)23-12-5-6-17(10-15-23)22-13-8-16(9-14-22)18-7-4-11-21-19(18)25-2/h4,7,11,16-17H,3,5-6,8-10,12-15H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl (4S)-4-[4-(2-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 (4S)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).