ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate

C27H39NO3 — CID 90183888

IUPACethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CC=C(c2ccc(OC3CCC4(CCCC4)CC3)cc2)CC1
InChIInChI=1S/C27H39NO3/c1-2-30-26(29)6-5-19-28-20-13-23(14-21-28)22-7-9-24(10-8-22)31-25-11-17-27(18-12-25)15-3-4-16-27/h7-10,13,25H,2-6,11-12,14-21H2,1H3
InChIKeyRVZDIUYNLBOYDU-UHFFFAOYSA-N
MW425.61 g/mol
LogP6.00
Rot. Bonds8

About ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate

ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate (PubChem CID 90183888) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate
PubChem CID90183888
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Nameethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CC=C(c2ccc(OC3CCC4(CCCC4)CC3)cc2)CC1
InChIInChI=1S/C27H39NO3/c1-2-30-26(29)6-5-19-28-20-13-23(14-21-28)22-7-9-24(10-8-22)31-25-11-17-27(18-12-25)15-3-4-16-27/h7-10,13,25H,2-6,11-12,14-21H2,1H3
InChIKeyRVZDIUYNLBOYDU-UHFFFAOYSA-N
XLogP6.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate with MolForge

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Related Compounds

3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]piperidin-1-yl]propanoic acid;ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 158967288
4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]butanehydrazide
CID 54317266
(1-aminocyclohexyl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 119292106
5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid
CID 90178310
4-(4-chlorophenyl)-1-hexyl-3,6-dihydro-2H-pyridine
CID 3775071
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
CID 88822776
ethyl 4-(4-hydroxypiperidin-1-yl)butanoate
CID 66524329
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
CID 67373658
3-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-ol
CID 111423473
4-[4-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide
CID 50954648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate (CID 90183888) is ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate is CCOC(=O)CCCN1CC=C(c2ccc(OC3CCC4(CCCC4)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate?
The InChIKey is RVZDIUYNLBOYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-2-30-26(29)6-5-19-28-20-13-23(14-21-28)22-7-9-24(10-8-22)31-25-11-17-27(18-12-25)15-3-4-16-27/h7-10,13,25H,2-6,11-12,14-21H2,1H3.
What are the key properties of ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate?
ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate has a molecular weight of 425.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate is sourced from PubChem (CID 90183888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).