(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

C26H36N3O3+ — CID 11867349

IUPAC(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESCc1cc(OCc2cccnc2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)N1CC[NH+](C)CC1)[C@H]2O
InChIInChI=1S/C26H35N3O3/c1-17-14-23(32-16-20-6-5-9-27-15-20)19(3)24-21(17)7-8-22(25(24)30)18(2)26(31)29-12-10-28(4)11-13-29/h5-6,9,14-15,18,22,25,30H,7-8,10-13,16H2,1-4H3/p+1/t18-,22-,25+/m0/s1
InChIKeyDZFGLQMZNYWQDW-KDSXSNECSA-O
MW438.59 g/mol
LogP1.87
Rot. Bonds5

About (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 11867349) has the molecular formula C26H36N3O3+ and a molecular weight of 438.59 g/mol. Its IUPAC name is (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID11867349
Molecular FormulaC26H36N3O3+
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
SMILESCc1cc(OCc2cccnc2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)N1CC[NH+](C)CC1)[C@H]2O
InChIInChI=1S/C26H35N3O3/c1-17-14-23(32-16-20-6-5-9-27-15-20)19(3)24-21(17)7-8-22(25(24)30)18(2)26(31)29-12-10-28(4)11-13-29/h5-6,9,14-15,18,22,25,30H,7-8,10-13,16H2,1-4H3/p+1/t18-,22-,25+/m0/s1
InChIKeyDZFGLQMZNYWQDW-KDSXSNECSA-O
XLogP1.87
TPSA67.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(1R,2R)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 73426808
(2S)-2-[(1R,2S)-1-hydroxy-7-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11867330
(2S)-N-benzyl-2-[(1R)-1-hydroxy-5,8-dimethyl-7-prop-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylpropanamide
CID 44716767
1-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxamide
CID 39717853
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 56544612
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112823978
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124696407
[4-chloro-2-methyl-5-(pyridin-3-ylmethoxy)phenyl]boronic acid
CID 56776616
2-[4-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 52588754
[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620670
(2S)-2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 97200726
2-[(2R)-5,8-dimethyl-7-propoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 134787155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one (CID 11867349) is (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is Cc1cc(OCc2cccnc2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)N1CC[NH+](C)CC1)[C@H]2O.
What is the InChIKey of (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is DZFGLQMZNYWQDW-KDSXSNECSA-O. The full InChI is InChI=1S/C26H35N3O3/c1-17-14-23(32-16-20-6-5-9-27-15-20)19(3)24-21(17)7-8-22(25(24)30)18(2)26(31)29-12-10-28(4)11-13-29/h5-6,9,14-15,18,22,25,30H,7-8,10-13,16H2,1-4H3/p+1/t18-,22-,25+/m0/s1.
What are the key properties of (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one?
(2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 438.59 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 11867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).