1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one

C21H27NO2 — CID 72546338

IUPAC1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one
SMILESCN(C)c1cccc2c(C(=O)CCCCCO)c3c(cc12)CCC3
InChIInChI=1S/C21H27NO2/c1-22(2)19-11-7-10-17-18(19)14-15-8-6-9-16(15)21(17)20(24)12-4-3-5-13-23/h7,10-11,14,23H,3-6,8-9,12-13H2,1-2H3
InChIKeyMZZNZEISSYVAQB-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.13
Rot. Bonds7

About 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one

1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one (PubChem CID 72546338) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one
PubChem CID72546338
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one
SMILESCN(C)c1cccc2c(C(=O)CCCCCO)c3c(cc12)CCC3
InChIInChI=1S/C21H27NO2/c1-22(2)19-11-7-10-17-18(19)14-15-8-6-9-16(15)21(17)20(24)12-4-3-5-13-23/h7,10-11,14,23H,3-6,8-9,12-13H2,1-2H3
InChIKeyMZZNZEISSYVAQB-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one?
The IUPAC name of 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one (CID 72546338) is 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one.
What is the SMILES notation for 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one?
The canonical SMILES for 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one is CN(C)c1cccc2c(C(=O)CCCCCO)c3c(cc12)CCC3.
What is the InChIKey of 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one?
The InChIKey is MZZNZEISSYVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-22(2)19-11-7-10-17-18(19)14-15-8-6-9-16(15)21(17)20(24)12-4-3-5-13-23/h7,10-11,14,23H,3-6,8-9,12-13H2,1-2H3.
What are the key properties of 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one?
1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one has a molecular weight of 325.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2,3-dihydro-1H-cyclopenta[b]naphthalen-9-yl]-6-hydroxyhexan-1-one is sourced from PubChem (CID 72546338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).