(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C21H32N2O4 — CID 7095034

IUPAC(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1
InChIInChI=1S/C21H32N2O4/c1-13-5-4-6-20(3)11-16-17(18-21(13,20)27-18)15(19(25)26-16)12-22-7-9-23(10-8-22)14(2)24/h13,15-18H,4-12H2,1-3H3/t13-,15-,16+,17+,18+,20+,21+/m0/s1
InChIKeyPPDVGELFYKOZSV-CIUGGJKOSA-N
MW376.50 g/mol
LogP1.68
Rot. Bonds2

About (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 7095034) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID7095034
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1
InChIInChI=1S/C21H32N2O4/c1-13-5-4-6-20(3)11-16-17(18-21(13,20)27-18)15(19(25)26-16)12-22-7-9-23(10-8-22)14(2)24/h13,15-18H,4-12H2,1-3H3/t13-,15-,16+,17+,18+,20+,21+/m0/s1
InChIKeyPPDVGELFYKOZSV-CIUGGJKOSA-N
XLogP1.68
TPSA62.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one with MolForge

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Related Compounds

(1S,3S,4R,5R,8R,10R,14S)-5-[(4-ethylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 124867707
(1R,3S,4R,5S,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 6575470
10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4837542
(4R,8R,10R)-10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 138391631
(1S,3S,4S,5R,8R,10S,14R)-5-[(4-benzylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163071902
(1S,3R,4R,5R,8R,10R,14S)-5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7077278
(1S,3S,4S,5R,8R,10S,14R)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 162958271
(1R,3R,4S,5S,8R,10S,14R)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163070843
(1R,3R,4R,5S,8R,10R,14S)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 98134457
(1S,3S,4S,5S,8R,10S,14R)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163070844
(1S,3S,4R,5S,8R,10R,14S)-5-[(4-benzylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 98134455
5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4838112

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 7095034) is (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-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 (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1.
What is the InChIKey of (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is PPDVGELFYKOZSV-CIUGGJKOSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-13-5-4-6-20(3)11-16-17(18-21(13,20)27-18)15(19(25)26-16)12-22-7-9-23(10-8-22)14(2)24/h13,15-18H,4-12H2,1-3H3/t13-,15-,16+,17+,18+,20+,21+/m0/s1.
What are the key properties of (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 376.50 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,8R,10R,14S)-5-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 7095034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).