7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one

C17H23NO — CID 82132378

IUPAC7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)NC1(CCCC1)C2
InChIInChI=1S/C17H23NO/c1-16(2,3)13-7-6-12-11-17(8-4-5-9-17)18-15(19)14(12)10-13/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyDDPJBKQJZCCQTA-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.58
Rot. Bonds

About 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one

7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one (PubChem CID 82132378) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one
PubChem CID82132378
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one
SMILESCC(C)(C)c1ccc2c(c1)C(=O)NC1(CCCC1)C2
InChIInChI=1S/C17H23NO/c1-16(2,3)13-7-6-12-11-17(8-4-5-9-17)18-15(19)14(12)10-13/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyDDPJBKQJZCCQTA-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one?
The IUPAC name of 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one (CID 82132378) is 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one.
What is the SMILES notation for 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one?
The canonical SMILES for 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one is CC(C)(C)c1ccc2c(c1)C(=O)NC1(CCCC1)C2.
What is the InChIKey of 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one?
The InChIKey is DDPJBKQJZCCQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-16(2,3)13-7-6-12-11-17(8-4-5-9-17)18-15(19)14(12)10-13/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one?
7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylspiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-one is sourced from PubChem (CID 82132378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).