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

C20H32N2O3 — CID 574785

IUPAC8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
SMILESCC1CC2C(CN3CCN(C)CC3)C(=O)OC2C2C1CCC1(C)OC21
InChIInChI=1S/C20H32N2O3/c1-12-10-14-15(11-22-8-6-21(3)7-9-22)19(23)24-17(14)16-13(12)4-5-20(2)18(16)25-20/h12-18H,4-11H2,1-3H3
InChIKeyZTPMZSULVWGKFH-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.62
Rot. Bonds2

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

8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one (PubChem CID 574785) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
PubChem CID574785
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
SMILESCC1CC2C(CN3CCN(C)CC3)C(=O)OC2C2C1CCC1(C)OC21
InChIInChI=1S/C20H32N2O3/c1-12-10-14-15(11-22-8-6-21(3)7-9-22)19(23)24-17(14)16-13(12)4-5-20(2)18(16)25-20/h12-18H,4-11H2,1-3H3
InChIKeyZTPMZSULVWGKFH-UHFFFAOYSA-N
XLogP1.62
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methyl-piperazin-1-yl)-propyl]-decahydro-naphtho[2,3-c]furan-1-one
CID 44383373
(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
(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
3,13-Dioxatetracyclo[7.5.0.0(2,6).0(12,14)]tetradecan-4-one, 8,12-dimethyl-5-(3-methyl-1-piperidyl)methyl-
CID 574471
1a,4-Dimethyl-6-[(4-methyl-1-piperidinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574474
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904533
(1R,3S,4R,5R,8R,10R,14R)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 906537
(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 908024
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 933773
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 933776

Frequently Asked Questions

What is the IUPAC name of 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one (CID 574785) is 8,12-dimethyl-5-[(4-methylpiperazin-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-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one is CC1CC2C(CN3CCN(C)CC3)C(=O)OC2C2C1CCC1(C)OC21.
What is the InChIKey of 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
The InChIKey is ZTPMZSULVWGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-12-10-14-15(11-22-8-6-21(3)7-9-22)19(23)24-17(14)16-13(12)4-5-20(2)18(16)25-20/h12-18H,4-11H2,1-3H3.
What are the key properties of 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one?
8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one has a molecular weight of 348.49 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 574785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).