2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

C61H69N3O8 — CID 159920115

IUPAC2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(CC2)CCN(C(=O)c2ccc(C)cc2)C1.COC(=O)c1ccc2c(c1)CC1(CCNC1)CC2.Cc1ccc(C(=O)N2CCC3(CCc4ccc(C(=O)CO)cc4C3)C2)cc1
InChIInChI=1S/2C23H25NO3.C15H19NO2/c1-16-3-5-18(6-4-16)21(25)24-12-11-23(15-24)10-9-17-7-8-19(22(26)27-2)13-20(17)14-23;1-16-2-4-18(5-3-16)22(27)24-11-10-23(15-24)9-8-17-6-7-19(21(26)14-25)12-20(17)13-23;1-18-14(17)12-3-2-11-4-5-15(6-7-16-10-15)9-13(11)8-12/h3-8,13H,9-12,14-15H2,1-2H3;2-7,12,25H,8-11,13-15H2,1H3;2-3,8,16H,4-7,9-10H2,1H3
InChIKeyNYHFCWNSAIXBQF-UHFFFAOYSA-N
MW972.24 g/mol
LogP8.94
Rot. Bonds6

About 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (PubChem CID 159920115) has the molecular formula C61H69N3O8 and a molecular weight of 972.24 g/mol. Its IUPAC name is 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.

Molecular Properties

Compound Name2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
PubChem CID159920115
Molecular FormulaC61H69N3O8
Molecular Weight972.24 g/mol
Exact Mass971.51
IUPAC Name2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(CC2)CCN(C(=O)c2ccc(C)cc2)C1.COC(=O)c1ccc2c(c1)CC1(CCNC1)CC2.Cc1ccc(C(=O)N2CCC3(CCc4ccc(C(=O)CO)cc4C3)C2)cc1
InChIInChI=1S/2C23H25NO3.C15H19NO2/c1-16-3-5-18(6-4-16)21(25)24-12-11-23(15-24)10-9-17-7-8-19(22(26)27-2)13-20(17)14-23;1-16-2-4-18(5-3-16)22(27)24-11-10-23(15-24)9-8-17-6-7-19(21(26)14-25)12-20(17)13-23;1-18-14(17)12-3-2-11-4-5-15(6-7-16-10-15)9-13(11)8-12/h3-8,13H,9-12,14-15H2,1-2H3;2-7,12,25H,8-11,13-15H2,1H3;2-3,8,16H,4-7,9-10H2,1H3
InChIKeyNYHFCWNSAIXBQF-UHFFFAOYSA-N
XLogP8.94
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.24
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The IUPAC name of 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (CID 159920115) is 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.
What is the SMILES notation for 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The canonical SMILES for 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is COC(=O)c1ccc2c(c1)CC1(CC2)CCN(C(=O)c2ccc(C)cc2)C1.COC(=O)c1ccc2c(c1)CC1(CCNC1)CC2.Cc1ccc(C(=O)N2CCC3(CCc4ccc(C(=O)CO)cc4C3)C2)cc1.
What is the InChIKey of 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The InChIKey is NYHFCWNSAIXBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25NO3.C15H19NO2/c1-16-3-5-18(6-4-16)21(25)24-12-11-23(15-24)10-9-17-7-8-19(22(26)27-2)13-20(17)14-23;1-16-2-4-18(5-3-16)22(27)24-11-10-23(15-24)9-8-17-6-7-19(21(26)14-25)12-20(17)13-23;1-18-14(17)12-3-2-11-4-5-15(6-7-16-10-15)9-13(11)8-12/h3-8,13H,9-12,14-15H2,1-2H3;2-7,12,25H,8-11,13-15H2,1H3;2-3,8,16H,4-7,9-10H2,1H3.
What are the key properties of 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate has a molecular weight of 972.24 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]ethanone;methyl 1'-(4-methylbenzoyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate;methyl spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is sourced from PubChem (CID 159920115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).