4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C28H34N2O3 — CID 55477960

IUPAC4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=C(N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N2O3/c31-26-13-23(24-11-21-2-1-3-22(21)12-25(24)33-26)17-29-4-6-30(7-5-29)27(32)28-14-18-8-19(15-28)10-20(9-18)16-28/h11-13,18-20H,1-10,14-17H2
InChIKeyKOSSCDVXDBOLJY-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.14
Rot. Bonds3

About 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 55477960) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID55477960
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=C(N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N2O3/c31-26-13-23(24-11-21-2-1-3-22(21)12-25(24)33-26)17-29-4-6-30(7-5-29)27(32)28-14-18-8-19(15-28)10-20(9-18)16-28/h11-13,18-20H,1-10,14-17H2
InChIKeyKOSSCDVXDBOLJY-UHFFFAOYSA-N
XLogP4.14
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191731
4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55498959
4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 942179
4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 3700815
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 30850429
4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
CID 46262763
4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2461285
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 55477960) is 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=C(N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is KOSSCDVXDBOLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c31-26-13-23(24-11-21-2-1-3-22(21)12-25(24)33-26)17-29-4-6-30(7-5-29)27(32)28-14-18-8-19(15-28)10-20(9-18)16-28/h11-13,18-20H,1-10,14-17H2.
What are the key properties of 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 446.59 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 55477960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).