(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine

C47H52N2O9 — CID 160977196

IUPAC(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine
SMILESC.C[C@@H](N)c1cccc2ccccc12.Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)ccc2c1O[C@@H](CO)CO2.Cc1c(C(=O)O)ccc2c1O[C@@H](CO)CO2
InChIInChI=1S/C23H23NO4.C12H13N.C11H12O5.CH4/c1-14-18(10-11-21-22(14)28-17(12-25)13-27-21)23(26)24-15(2)19-9-5-7-16-6-3-4-8-20(16)19;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9;/h3-11,15,17,25H,12-13H2,1-2H3,(H,24,26);2-9H,13H2,1H3;2-3,7,12H,4-5H2,1H3,(H,13,14);1H4/t15-,17+;9-;7-;/m110./s1
InChIKeySZAHRLGACMOWHX-DRWSEVAZSA-N
MW788.94 g/mol
LogP8.09
Rot. Bonds7

About (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine

(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine (PubChem CID 160977196) has the molecular formula C47H52N2O9 and a molecular weight of 788.94 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine
PubChem CID160977196
Molecular FormulaC47H52N2O9
Molecular Weight788.94 g/mol
Exact Mass788.37
IUPAC Name(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine
SMILESC.C[C@@H](N)c1cccc2ccccc12.Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)ccc2c1O[C@@H](CO)CO2.Cc1c(C(=O)O)ccc2c1O[C@@H](CO)CO2
InChIInChI=1S/C23H23NO4.C12H13N.C11H12O5.CH4/c1-14-18(10-11-21-22(14)28-17(12-25)13-27-21)23(26)24-15(2)19-9-5-7-16-6-3-4-8-20(16)19;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9;/h3-11,15,17,25H,12-13H2,1-2H3,(H,24,26);2-9H,13H2,1H3;2-3,7,12H,4-5H2,1H3,(H,13,14);1H4/t15-,17+;9-;7-;/m110./s1
InChIKeySZAHRLGACMOWHX-DRWSEVAZSA-N
XLogP8.09
TPSA169.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 58.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine with MolForge

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Related Compounds

(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 157404479
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
1-ethyl-2,5-dimethyl-N-[(1R)-1-naphthalen-1-ylethyl]pyrrole-3-carboxamide
CID 34404237
5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]thiophene-2-carboxamide
CID 27753913
2-hydroxyethyl N-(1-naphthalen-1-ylethyl)carbamate
CID 79349046
2-(cyclopropanecarbonylamino)-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 167794265
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 59016595
N-(1-naphthalen-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide
CID 77467348
6-[[benzyl(2-hydroxyethyl)amino]methyl]-N-(1-naphthalen-1-ylethyl)-2-oxo-1H-pyridine-3-carboxamide
CID 45219933

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine?
The IUPAC name of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine (CID 160977196) is (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine?
The canonical SMILES for (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine is C.C[C@@H](N)c1cccc2ccccc12.Cc1c(C(=O)N[C@H](C)c2cccc3ccccc23)ccc2c1O[C@@H](CO)CO2.Cc1c(C(=O)O)ccc2c1O[C@@H](CO)CO2.
What is the InChIKey of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine?
The InChIKey is SZAHRLGACMOWHX-DRWSEVAZSA-N. The full InChI is InChI=1S/C23H23NO4.C12H13N.C11H12O5.CH4/c1-14-18(10-11-21-22(14)28-17(12-25)13-27-21)23(26)24-15(2)19-9-5-7-16-6-3-4-8-20(16)19;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-6-8(11(13)14)2-3-9-10(6)16-7(4-12)5-15-9;/h3-11,15,17,25H,12-13H2,1-2H3,(H,24,26);2-9H,13H2,1H3;2-3,7,12H,4-5H2,1H3,(H,13,14);1H4/t15-,17+;9-;7-;/m110./s1.
What are the key properties of (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine?
(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine has a molecular weight of 788.94 g/mol, XLogP of 8.09, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;(3S)-3-(hydroxymethyl)-5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;methane;(1R)-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 160977196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).