(1S,3S,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

C27H38N2O3 — CID 163082007

IUPAC(1S,3S,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
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C27H38N2O3/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3/t18-,21-,22-,23+,24+,26+,27-/m1/s1
InChIKeyXGQWRBZNQZVZFX-HDZZWEQVSA-N
MW438.61 g/mol
LogP3.77
Rot. Bonds5

About (1S,3S,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

(1S,3S,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 (PubChem CID 163082007) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1S,3S,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.

Molecular Properties

Compound Name(1S,3S,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
PubChem CID163082007
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(1S,3S,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
SMILESC[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@@H]3O[C@]132
InChIInChI=1S/C27H38N2O3/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3/t18-,21-,22-,23+,24+,26+,27-/m1/s1
InChIKeyXGQWRBZNQZVZFX-HDZZWEQVSA-N
XLogP3.77
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.77
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-[[(1-benzylpiperidin-4-yl)amino]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-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 163082008
(4R,8R,10R,14S)-5-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one;oxalic acid
CID 44667652
(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
(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-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4967051
(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
(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
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
(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-[(4-acetylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7095034
(3S,3aR,4S,4aR,5R,9aR)-3-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162968065

Frequently Asked Questions

What is the IUPAC name of (1S,3S,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?
The IUPAC name of (1S,3S,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 163082007) is (1S,3S,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.
What is the SMILES notation for (1S,3S,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?
The canonical SMILES for (1S,3S,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 is C[C@@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@@H]3O[C@]132.
What is the InChIKey of (1S,3S,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?
The InChIKey is XGQWRBZNQZVZFX-HDZZWEQVSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-18-7-6-12-26(2)15-22-23(24-27(18,26)32-24)21(25(30)31-22)16-28-20-10-13-29(14-11-20)17-19-8-4-3-5-9-19/h3-5,8-9,18,20-24,28H,6-7,10-17H2,1-2H3/t18-,21-,22-,23+,24+,26+,27-/m1/s1.
What are the key properties of (1S,3S,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?
(1S,3S,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 has a molecular weight of 438.61 g/mol, XLogP of 3.77, 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-[[(1-benzylpiperidin-4-yl)amino]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 163082007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).