1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone

C22H29NO3 — CID 161136001

IUPAC1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CC1(CC2)CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C22H29NO3/c24-14-20(25)18-7-6-16-8-9-22(13-19(16)12-18)10-11-23(15-22)21(26)17-4-2-1-3-5-17/h6-7,12,17,24H,1-5,8-11,13-15H2
InChIKeyBROBNSXGYKWHSR-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.15
Rot. Bonds3

About 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone

1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone (PubChem CID 161136001) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone
PubChem CID161136001
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CC1(CC2)CCN(C(=O)C2CCCCC2)C1
InChIInChI=1S/C22H29NO3/c24-14-20(25)18-7-6-16-8-9-22(13-19(16)12-18)10-11-23(15-22)21(26)17-4-2-1-3-5-17/h6-7,12,17,24H,1-5,8-11,13-15H2
InChIKeyBROBNSXGYKWHSR-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone (CID 161136001) is 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone is O=C(CO)c1ccc2c(c1)CC1(CC2)CCN(C(=O)C2CCCCC2)C1.
What is the InChIKey of 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone?
The InChIKey is BROBNSXGYKWHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c24-14-20(25)18-7-6-16-8-9-22(13-19(16)12-18)10-11-23(15-22)21(26)17-4-2-1-3-5-17/h6-7,12,17,24H,1-5,8-11,13-15H2.
What are the key properties of 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone?
1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone has a molecular weight of 355.48 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(cyclohexanecarbonyl)spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 161136001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).