methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate

C26H29NO2 — CID 59416864

IUPACmethyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIInChI=1S/C26H29NO2/c1-29-25(28)19-11-14-27(15-12-19)23-10-13-26(18-23)17-22-8-3-2-6-20(22)16-21-7-4-5-9-24(21)26/h2-9,11,23H,10,12-18H2,1H3
InChIKeyAJWZXODKPHWGLQ-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.43
Rot. Bonds2

About methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate

methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 59416864) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID59416864
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Namemethyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIInChI=1S/C26H29NO2/c1-29-25(28)19-11-14-27(15-12-19)23-10-13-26(18-23)17-22-8-3-2-6-20(22)16-21-7-4-5-9-24(21)26/h2-9,11,23H,10,12-18H2,1H3
InChIKeyAJWZXODKPHWGLQ-UHFFFAOYSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-ylazetidine-3-carboxylate
CID 59416843
methyl 3-methyl-1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-ylpyrrolidine-3-carboxylate
CID 59416819
3-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 25184768
1-(6'-fluorospiro[cyclopentane-3,10'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-3,6-dihydro-2H-pyridine-5-carbaldehyde;methanol
CID 143753136
methyl 4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoate
CID 59416862
1-(6'-fluorospiro[cyclopentane-3,10'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-3,6-dihydro-2H-pyridine-5-carbaldehyde
CID 143753137
N,N-dimethylspiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-amine
CID 25182824
methyl 2'-oxospiro[1,2-dihydroindene-3,4'-cyclopentane]-1'-carboxylate
CID 167092641
4-[methyl(spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl)amino]butanoic acid
CID 59416846
methyl 1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 122616255
methyl (6R)-1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 140747828
methyl 1-amino-3-(1,3-dihydroisoindol-2-yl)cyclopentane-1-carboxylate
CID 79651759

Frequently Asked Questions

What is the IUPAC name of methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate (CID 59416864) is methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate is COC(=O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1.
What is the InChIKey of methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is AJWZXODKPHWGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-29-25(28)19-11-14-27(15-12-19)23-10-13-26(18-23)17-22-8-3-2-6-20(22)16-21-7-4-5-9-24(21)26/h2-9,11,23H,10,12-18H2,1H3.
What are the key properties of methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate?
methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 59416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).