(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

C27H38N2O4 — CID 162990265

IUPAC(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
SMILESCOc1ccc(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)C[C@H]2C)cc1
InChIInChI=1S/C27H38N2O4/c1-17-6-5-11-26(3)14-22-23(24-27(17,26)33-24)21(25(30)32-22)16-28-12-13-29(18(2)15-28)19-7-9-20(31-4)10-8-19/h7-10,17-18,21-24H,5-6,11-16H2,1-4H3/t17-,18-,21-,22-,23+,24+,26+,27-/m1/s1
InChIKeyHORBAYPOSKXLJO-VDFIAECLSA-N
MW454.61 g/mol
LogP3.73
Rot. Bonds4

About (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

(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 (PubChem CID 162990265) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162990265
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(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
SMILESCOc1ccc(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)C[C@H]2C)cc1
InChIInChI=1S/C27H38N2O4/c1-17-6-5-11-26(3)14-22-23(24-27(17,26)33-24)21(25(30)32-22)16-28-12-13-29(18(2)15-28)19-7-9-20(31-4)10-8-19/h7-10,17-18,21-24H,5-6,11-16H2,1-4H3/t17-,18-,21-,22-,23+,24+,26+,27-/m1/s1
InChIKeyHORBAYPOSKXLJO-VDFIAECLSA-N
XLogP3.73
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
(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,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
(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,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,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
CID 7078442
(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
(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-(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
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 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
CID 7077278
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(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)C[C@H]2C)cc1.
What is the InChIKey of (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?
The InChIKey is HORBAYPOSKXLJO-VDFIAECLSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-17-6-5-11-26(3)14-22-23(24-27(17,26)33-24)21(25(30)32-22)16-28-12-13-29(18(2)15-28)19-7-9-20(31-4)10-8-19/h7-10,17-18,21-24H,5-6,11-16H2,1-4H3/t17-,18-,21-,22-,23+,24+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.61 g/mol, XLogP of 3.73, 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-[[(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 is sourced from PubChem (CID 162990265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).