(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

C27H38N2O3 — CID 98657941

IUPAC(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
SMILESCc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@H]2C)c1
InChIInChI=1S/C27H38N2O3/c1-17-7-5-9-20(13-17)29-12-11-28(15-19(29)3)16-21-23-22(31-25(21)30)14-26(4)10-6-8-18(2)27(26)24(23)32-27/h5,7,9,13,18-19,21-24H,6,8,10-12,14-16H2,1-4H3/t18-,19+,21-,22+,23+,24-,26+,27-/m0/s1
InChIKeyPRAKNMCMUCYNKL-YZEDZELWSA-N
MW438.61 g/mol
LogP4.03
Rot. Bonds3

About (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

(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 (PubChem CID 98657941) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98657941
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(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
SMILESCc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@H]2C)c1
InChIInChI=1S/C27H38N2O3/c1-17-7-5-9-20(13-17)29-12-11-28(15-19(29)3)16-21-23-22(31-25(21)30)14-26(4)10-6-8-18(2)27(26)24(23)32-27/h5,7,9,13,18-19,21-24H,6,8,10-12,14-16H2,1-4H3/t18-,19+,21-,22+,23+,24-,26+,27-/m0/s1
InChIKeyPRAKNMCMUCYNKL-YZEDZELWSA-N
XLogP4.03
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.03
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,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 with MolForge

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Related Compounds

(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
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
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(1R,3S,4R,5R,8R,10R,14S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
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(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
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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
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(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6570404
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CID 3255252
(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
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CID 163070844
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CID 98134455

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)C[C@H]2C)c1.
What is the InChIKey of (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?
The InChIKey is PRAKNMCMUCYNKL-YZEDZELWSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-17-7-5-9-20(13-17)29-12-11-28(15-19(29)3)16-21-23-22(31-25(21)30)14-26(4)10-6-8-18(2)27(26)24(23)32-27/h5,7,9,13,18-19,21-24H,6,8,10-12,14-16H2,1-4H3/t18-,19+,21-,22+,23+,24-,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.61 g/mol, XLogP of 4.03, 3 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,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 is sourced from PubChem (CID 98657941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).