(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

C27H37NO3 — CID 98134455

IUPAC(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
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132
InChIInChI=1S/C27H37NO3/c1-18-7-6-12-26(2)16-22-23(24-27(18,26)31-24)21(25(29)30-22)17-28-13-10-20(11-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3/t18-,21+,22+,23+,24-,26+,27+/m0/s1
InChIKeyPUQXXZQWBYBAOG-NJSNKAQFSA-N
MW423.60 g/mol
LogP4.47
Rot. Bonds4

About (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

(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 (PubChem CID 98134455) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98134455
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(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
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132
InChIInChI=1S/C27H37NO3/c1-18-7-6-12-26(2)16-22-23(24-27(18,26)31-24)21(25(29)30-22)17-28-13-10-20(11-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3/t18-,21+,22+,23+,24-,26+,27+/m0/s1
InChIKeyPUQXXZQWBYBAOG-NJSNKAQFSA-N
XLogP4.47
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
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,4S,5S,8R,10S,14R)-5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163081306
(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,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
(1R,3R,4S,5S,8R,10S,14R)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163082008
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]132.
What is the InChIKey of (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?
The InChIKey is PUQXXZQWBYBAOG-NJSNKAQFSA-N. The full InChI is InChI=1S/C27H37NO3/c1-18-7-6-12-26(2)16-22-23(24-27(18,26)31-24)21(25(29)30-22)17-28-13-10-20(11-14-28)15-19-8-4-3-5-9-19/h3-5,8-9,18,20-24H,6-7,10-17H2,1-2H3/t18-,21+,22+,23+,24-,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98134455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).