ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

C39H49N3O6 — CID 145171320

IUPACethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCC.CC.COC(=O)c1ccc2c(c1)CC1(CC2)CCN(c2cccnc2)C1=O.COC(=O)c1ccc2c(c1)CC1(CCNC1=O)CC2
InChIInChI=1S/C20H20N2O3.C15H17NO3.2C2H6/c1-25-18(23)15-5-4-14-6-7-20(12-16(14)11-15)8-10-22(19(20)24)17-3-2-9-21-13-17;1-19-13(17)11-3-2-10-4-5-15(9-12(10)8-11)6-7-16-14(15)18;2*1-2/h2-5,9,11,13H,6-8,10,12H2,1H3;2-3,8H,4-7,9H2,1H3,(H,16,18);2*1-2H3
InChIKeyZGHHMSCZQBZEMX-UHFFFAOYSA-N
MW655.84 g/mol
LogP6.30
Rot. Bonds3

About ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (PubChem CID 145171320) has the molecular formula C39H49N3O6 and a molecular weight of 655.84 g/mol. Its IUPAC name is ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
PubChem CID145171320
Molecular FormulaC39H49N3O6
Molecular Weight655.84 g/mol
Exact Mass655.36
IUPAC Nameethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCC.CC.COC(=O)c1ccc2c(c1)CC1(CC2)CCN(c2cccnc2)C1=O.COC(=O)c1ccc2c(c1)CC1(CCNC1=O)CC2
InChIInChI=1S/C20H20N2O3.C15H17NO3.2C2H6/c1-25-18(23)15-5-4-14-6-7-20(12-16(14)11-15)8-10-22(19(20)24)17-3-2-9-21-13-17;1-19-13(17)11-3-2-10-4-5-15(9-12(10)8-11)6-7-16-14(15)18;2*1-2/h2-5,9,11,13H,6-8,10,12H2,1H3;2-3,8H,4-7,9H2,1H3,(H,16,18);2*1-2H3
InChIKeyZGHHMSCZQBZEMX-UHFFFAOYSA-N
XLogP6.30
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate with MolForge

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Related Compounds

(7S)-N-hydroxy-2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122619693
methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122619725
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
(7S)-N-hydroxy-2'-oxo-N-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxamide
CID 122622984
(6S)-N-hydroxy-1'-(6-methyl-3-pyridinyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide;sulfane
CID 158047639
(6R)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylic acid
CID 122616298
6-(2-hydroxyacetyl)-1'-phenylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 157292109
7-acetylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 122634837
methyl (6R)-1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 140747828
methyl 1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 122616255
(6S)-N-hydroxy-1'-(2-methoxy-3-pyridinyl)-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616556
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
CID 165142456

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The IUPAC name of ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (CID 145171320) is ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.
What is the SMILES notation for ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The canonical SMILES for ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is CC.CC.COC(=O)c1ccc2c(c1)CC1(CC2)CCN(c2cccnc2)C1=O.COC(=O)c1ccc2c(c1)CC1(CCNC1=O)CC2.
What is the InChIKey of ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The InChIKey is ZGHHMSCZQBZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3.C15H17NO3.2C2H6/c1-25-18(23)15-5-4-14-6-7-20(12-16(14)11-15)8-10-22(19(20)24)17-3-2-9-21-13-17;1-19-13(17)11-3-2-10-4-5-15(9-12(10)8-11)6-7-16-14(15)18;2*1-2/h2-5,9,11,13H,6-8,10,12H2,1H3;2-3,8H,4-7,9H2,1H3,(H,16,18);2*1-2H3.
What are the key properties of ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate has a molecular weight of 655.84 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2'-oxo-1'-pyridin-3-ylspiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is sourced from PubChem (CID 145171320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).