(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

C20H32N2O3 — CID 906537

IUPAC(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
SMILESC[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C20H32N2O3/c1-13-5-4-6-19(2)11-15-16(17-20(13,19)25-17)14(18(23)24-15)12-22-9-7-21(3)8-10-22/h13-17H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,19-,20+/m1/s1
InChIKeyUVBXCDUMHJEYSC-XTPUORJOSA-N
MW348.49 g/mol
LogP1.76
Rot. Bonds2

About (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

(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 (PubChem CID 906537) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID906537
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(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
SMILESC[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C20H32N2O3/c1-13-5-4-6-19(2)11-15-16(17-20(13,19)25-17)14(18(23)24-15)12-22-9-7-21(3)8-10-22/h13-17H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,19-,20+/m1/s1
InChIKeyUVBXCDUMHJEYSC-XTPUORJOSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-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)-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
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
1a,4-Dimethyl-6-[(4-methyl-1-piperazinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574785
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[[[2-(diethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3355109

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C)CC4)[C@H]3[C@@H]3O[C@@]132.
What is the InChIKey of (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?
The InChIKey is UVBXCDUMHJEYSC-XTPUORJOSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-13-5-4-6-19(2)11-15-16(17-20(13,19)25-17)14(18(23)24-15)12-22-9-7-21(3)8-10-22/h13-17H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.49 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 906537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).