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

C26H36N2O4 — CID 162885047

IUPAC(1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCOc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@@H](C)[C@]56O[C@H]6[C@H]43)CC2)c1
InChIInChI=1S/C26H36N2O4/c1-17-6-5-9-25(2)15-21-22(23-26(17,25)32-23)20(24(29)31-21)16-27-10-12-28(13-11-27)18-7-4-8-19(14-18)30-3/h4,7-8,14,17,20-23H,5-6,9-13,15-16H2,1-3H3/t17-,20-,21-,22+,23+,25+,26-/m1/s1
InChIKeyBWCCPKOGNYJWSN-RCABYOJUSA-N
MW440.58 g/mol
LogP3.34
Rot. Bonds4

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

(1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 162885047) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID162885047
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name(1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCOc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@@H](C)[C@]56O[C@H]6[C@H]43)CC2)c1
InChIInChI=1S/C26H36N2O4/c1-17-6-5-9-25(2)15-21-22(23-26(17,25)32-23)20(24(29)31-21)16-27-10-12-28(13-11-27)18-7-4-8-19(14-18)30-3/h4,7-8,14,17,20-23H,5-6,9-13,15-16H2,1-3H3/t17-,20-,21-,22+,23+,25+,26-/m1/s1
InChIKeyBWCCPKOGNYJWSN-RCABYOJUSA-N
XLogP3.34
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-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

5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3786111
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6570680
(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
(1S,3S,4S,5S,8R,10S,14R)-5-[[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 162990265
4-[4-[[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperazin-1-yl]-N-hydroxybenzeneamine oxide
CID 163148569
(1R,3S,4R,5R,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 98657941
(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
(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6574725
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 40891031
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 162885047) is (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-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,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@@H](C)[C@]56O[C@H]6[C@H]43)CC2)c1.
What is the InChIKey of (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is BWCCPKOGNYJWSN-RCABYOJUSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-17-6-5-9-25(2)15-21-22(23-26(17,25)32-23)20(24(29)31-21)16-27-10-12-28(13-11-27)18-7-4-8-19(14-18)30-3/h4,7-8,14,17,20-23H,5-6,9-13,15-16H2,1-3H3/t17-,20-,21-,22+,23+,25+,26-/m1/s1.
What are the key properties of (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 440.58 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,8R,10S,14R)-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 162885047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).