(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

C24H31NO3 — CID 7078442

IUPAC(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
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5ccccc5C4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C24H31NO3/c1-15-6-5-10-23(2)12-19-20(21-24(15,23)28-21)18(22(26)27-19)14-25-11-9-16-7-3-4-8-17(16)13-25/h3-4,7-8,15,18-21H,5-6,9-14H2,1-2H3/t15-,18-,19+,20+,21-,23+,24-/m0/s1
InChIKeyYRYDGSXOQSVDAV-QVWGPJDHSA-N
MW381.52 g/mol
LogP3.57
Rot. Bonds2

About (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

(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 (PubChem CID 7078442) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7078442
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(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
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5ccccc5C4)[C@H]3[C@@H]3O[C@@]132
InChIInChI=1S/C24H31NO3/c1-15-6-5-10-23(2)12-19-20(21-24(15,23)28-21)18(22(26)27-19)14-25-11-9-16-7-3-4-8-17(16)13-25/h3-4,7-8,15,18-21H,5-6,9-14H2,1-2H3/t15-,18-,19+,20+,21-,23+,24-/m0/s1
InChIKeyYRYDGSXOQSVDAV-QVWGPJDHSA-N
XLogP3.57
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
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
(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
(1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6575470
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5ccccc5C4)[C@H]3[C@@H]3O[C@@]132.
What is the InChIKey of (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?
The InChIKey is YRYDGSXOQSVDAV-QVWGPJDHSA-N. The full InChI is InChI=1S/C24H31NO3/c1-15-6-5-10-23(2)12-19-20(21-24(15,23)28-21)18(22(26)27-19)14-25-11-9-16-7-3-4-8-17(16)13-25/h3-4,7-8,15,18-21H,5-6,9-14H2,1-2H3/t15-,18-,19+,20+,21-,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7078442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).