7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C23H29NO3 — CID 71754427

IUPAC7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1(C)CC2CC(C)(CN2Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)C1
InChIInChI=1S/C23H29NO3/c1-22(2)9-14-10-23(3,12-22)13-24(14)11-18-19(25)8-7-16-15-5-4-6-17(15)21(26)27-20(16)18/h7-8,14,25H,4-6,9-13H2,1-3H3
InChIKeyXOKFJDHQQIGDJM-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.39
Rot. Bonds2

About 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 71754427) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID71754427
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1(C)CC2CC(C)(CN2Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)C1
InChIInChI=1S/C23H29NO3/c1-22(2)9-14-10-23(3,12-22)13-24(14)11-18-19(25)8-7-16-15-5-4-6-17(15)21(26)27-20(16)18/h7-8,14,25H,4-6,9-13H2,1-3H3
InChIKeyXOKFJDHQQIGDJM-UHFFFAOYSA-N
XLogP4.39
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 71754427) is 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is CC1(C)CC2CC(C)(CN2Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)C1.
What is the InChIKey of 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is XOKFJDHQQIGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22(2)9-14-10-23(3,12-22)13-24(14)11-18-19(25)8-7-16-15-5-4-6-17(15)21(26)27-20(16)18/h7-8,14,25H,4-6,9-13H2,1-3H3.
What are the key properties of 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 367.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 71754427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).