5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H33NO4 — CID 3743329

IUPAC5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCCCC4CO)C3C3OC132
InChIInChI=1S/C21H33NO4/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)11-22-9-4-3-7-14(22)12-23/h13-18,23H,3-12H2,1-2H3
InChIKeyWVSCSEOKEKFLHB-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.36
Rot. Bonds3

About 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3743329) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3743329
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCCCC4CO)C3C3OC132
InChIInChI=1S/C21H33NO4/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)11-22-9-4-3-7-14(22)12-23/h13-18,23H,3-12H2,1-2H3
InChIKeyWVSCSEOKEKFLHB-UHFFFAOYSA-N
XLogP2.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 135397048
(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2,5a-dimethyloctahydro-2H-oxireno[2',3':4,4a]naphtho[2,3-b]furan-8(9bH)-one
CID 16398026
(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)-7,9a-dimethyl-4-(morpholinomethyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16400029
(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
5-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3832192
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[(hexahydro-1H-azepin-1-yl)methyl]octahydro-2,5a-dimethyl-
CID 4203792
[(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-diacetyloxy-5-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 177938075
[(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-9-acetyloxy-3-[(dimethylamino)methyl]-5,8-dihydroxy-5,8a-dimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 177938076
[(3S,3aS,4S,4aS,5S,8S,8aS,9R,9aS)-3-[(dimethylamino)methyl]-5,8,9-trihydroxy-5,8a-dimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 177938077

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3743329) is 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CN4CCCCC4CO)C3C3OC132.
What is the InChIKey of 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is WVSCSEOKEKFLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)11-22-9-4-3-7-14(22)12-23/h13-18,23H,3-12H2,1-2H3.
What are the key properties of 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 363.50 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 3743329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).