(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

C33H41NO4 — CID 163081306

IUPAC(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
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C33H41NO4/c1-22-10-9-17-31(2)20-27-28(29-33(22,31)38-29)26(30(35)37-27)21-34-18-15-25(16-19-34)32(36,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29,36H,9-10,15-21H2,1-2H3/t22-,26-,27-,28+,29+,31+,33-/m1/s1
InChIKeyKEAJPYUYLCEFRT-JXOLVHCRSA-N
MW515.69 g/mol
LogP5.16
Rot. Bonds5

About (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

(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 (PubChem CID 163081306) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163081306
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Name(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
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C33H41NO4/c1-22-10-9-17-31(2)20-27-28(29-33(22,31)38-29)26(30(35)37-27)21-34-18-15-25(16-19-34)32(36,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29,36H,9-10,15-21H2,1-2H3/t22-,26-,27-,28+,29+,31+,33-/m1/s1
InChIKeyKEAJPYUYLCEFRT-JXOLVHCRSA-N
XLogP5.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C(O)(c5ccccc5)c5ccccc5)CC4)[C@@H]3[C@@H]3O[C@]132.
What is the InChIKey of (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?
The InChIKey is KEAJPYUYLCEFRT-JXOLVHCRSA-N. The full InChI is InChI=1S/C33H41NO4/c1-22-10-9-17-31(2)20-27-28(29-33(22,31)38-29)26(30(35)37-27)21-34-18-15-25(16-19-34)32(36,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,22,25-29,36H,9-10,15-21H2,1-2H3/t22-,26-,27-,28+,29+,31+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.69 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163081306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).