(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

C26H35ClN2O3 — CID 40891031

IUPAC(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
SMILESCc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1
InChIInChI=1S/C26H35ClN2O3/c1-16-6-7-18(27)13-20(16)29-11-9-28(10-12-29)15-19-22-21(31-24(19)30)14-25(3)8-4-5-17(2)26(25)23(22)32-26/h6-7,13,17,19,21-23H,4-5,8-12,14-15H2,1-3H3/t17-,19+,21+,22+,23-,25+,26-/m0/s1
InChIKeyQCVIXAABXULAPJ-XDORCFIYSA-N
MW459.03 g/mol
LogP4.30
Rot. Bonds3

About (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

(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 (PubChem CID 40891031) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40891031
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(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
SMILESCc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1
InChIInChI=1S/C26H35ClN2O3/c1-16-6-7-18(27)13-20(16)29-11-9-28(10-12-29)15-19-22-21(31-24(19)30)14-25(3)8-4-5-17(2)26(25)23(22)32-26/h6-7,13,17,19,21-23H,4-5,8-12,14-15H2,1-3H3/t17-,19+,21+,22+,23-,25+,26-/m0/s1
InChIKeyQCVIXAABXULAPJ-XDORCFIYSA-N
XLogP4.30
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 54.30
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,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 with MolForge

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Related Compounds

(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one oxalate
CID 16401011
5-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3728607
5-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3746241
9,13-Dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
CID 4321952
4-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 4402204
10,14-Dimethyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4837358
(1S,4R,5R,8R,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 6345870
(1R,4S,5S,8R,9S,12R,14R)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 6556716
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6573437
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6575263
(1aR,4aR,5aR,8S,8aR,9aS)-1a,4a-dimethyl-8-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)octahydro-1aH-oxireno[2',3':4a,5]naphtho[2,3-b]furan-7(8H)-one hydrochloride
CID 16396961
(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-2,5a-dimethyloctahydro-2H-oxireno[2',3':4,4a]naphtho[2,3-b]furan-8(9bH)-one
CID 16397954

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1.
What is the InChIKey of (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?
The InChIKey is QCVIXAABXULAPJ-XDORCFIYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-16-6-7-18(27)13-20(16)29-11-9-28(10-12-29)15-19-22-21(31-24(19)30)14-25(3)8-4-5-17(2)26(25)23(22)32-26/h6-7,13,17,19,21-23H,4-5,8-12,14-15H2,1-3H3/t17-,19+,21+,22+,23-,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.03 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40891031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).