1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone

C19H23NO3 — CID 71729793

IUPAC1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone
SMILESCC(=O)c1c2c(cc3c(N(C)C)cccc13)CC(CO)(CO)C2
InChIInChI=1S/C19H23NO3/c1-12(23)18-14-5-4-6-17(20(2)3)15(14)7-13-8-19(10-21,11-22)9-16(13)18/h4-7,21-22H,8-11H2,1-3H3
InChIKeyCQZLRXOQCODCOG-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.18
Rot. Bonds4

About 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone

1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone (PubChem CID 71729793) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone
PubChem CID71729793
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone
SMILESCC(=O)c1c2c(cc3c(N(C)C)cccc13)CC(CO)(CO)C2
InChIInChI=1S/C19H23NO3/c1-12(23)18-14-5-4-6-17(20(2)3)15(14)7-13-8-19(10-21,11-22)9-16(13)18/h4-7,21-22H,8-11H2,1-3H3
InChIKeyCQZLRXOQCODCOG-UHFFFAOYSA-N
XLogP2.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?
The IUPAC name of 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone (CID 71729793) is 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone.
What is the SMILES notation for 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?
The canonical SMILES for 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone is CC(=O)c1c2c(cc3c(N(C)C)cccc13)CC(CO)(CO)C2.
What is the InChIKey of 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?
The InChIKey is CQZLRXOQCODCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(23)18-14-5-4-6-17(20(2)3)15(14)7-13-8-19(10-21,11-22)9-16(13)18/h4-7,21-22H,8-11H2,1-3H3.
What are the key properties of 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?
1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2,2-bis(hydroxymethyl)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone is sourced from PubChem (CID 71729793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).