8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one

C21H33NO3 — CID 574471

IUPAC8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
SMILESCC1CCCN(CC2C(=O)OC3C2CC(C)C2CCC4(C)OC4C23)C1
InChIInChI=1S/C21H33NO3/c1-12-5-4-8-22(10-12)11-16-15-9-13(2)14-6-7-21(3)19(25-21)17(14)18(15)24-20(16)23/h12-19H,4-11H2,1-3H3
InChIKeyVTWRRIALAKZCEF-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.10
Rot. Bonds2

About 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one

8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one (PubChem CID 574471) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
PubChem CID574471
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
SMILESCC1CCCN(CC2C(=O)OC3C2CC(C)C2CCC4(C)OC4C23)C1
InChIInChI=1S/C21H33NO3/c1-12-5-4-8-22(10-12)11-16-15-9-13(2)14-6-7-21(3)19(25-21)17(14)18(15)24-20(16)23/h12-19H,4-11H2,1-3H3
InChIKeyVTWRRIALAKZCEF-UHFFFAOYSA-N
XLogP3.10
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-(3-piperidin-1-yl-propyl)-decahydro-naphtho[2,3-c]furan-1-one
CID 44382858
(3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[3-(3-methyl-piperidin-1-yl)-propyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 44383554
(3S,3aR,4R,4aS,8aR,9aS)-3-Methyl-4-[3-(4-methyl-piperidin-1-yl)-propyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 44384326
(3R,3aR,4aR,5R,8aR,9aR)-8a-Methyl-3-(morpholinomethyl)decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxiran]-2-one
CID 176548576
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperazin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399365
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399572
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((3-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399988
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
1a,4-Dimethyl-6-[(4-methyl-1-piperidinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574474
1a,4-Dimethyl-6-[(4-methyl-1-piperazinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574785
(8,12-Dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
CID 3777299

Frequently Asked Questions

What is the IUPAC name of 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one (CID 574471) is 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one is CC1CCCN(CC2C(=O)OC3C2CC(C)C2CCC4(C)OC4C23)C1.
What is the InChIKey of 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
The InChIKey is VTWRRIALAKZCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-12-5-4-8-22(10-12)11-16-15-9-13(2)14-6-7-21(3)19(25-21)17(14)18(15)24-20(16)23/h12-19H,4-11H2,1-3H3.
What are the key properties of 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one has a molecular weight of 347.50 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-dimethyl-5-[(3-methylpiperidin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 574471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).