[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate

C22H34N2O4S — CID 90290027

IUPAC[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate
SMILESC[C@@H]1[C@H](NC(=O)c2cccnc2)CC2C(C)(C)CCC[C@]2(C)[C@H]1COS(C)(=O)=O
InChIInChI=1S/C22H34N2O4S/c1-15-17(14-28-29(5,26)27)22(4)10-7-9-21(2,3)19(22)12-18(15)24-20(25)16-8-6-11-23-13-16/h6,8,11,13,15,17-19H,7,9-10,12,14H2,1-5H3,(H,24,25)/t15-,17-,18+,19?,22+/m0/s1
InChIKeyHGHMUYGWTSWAKJ-FOEYLUNMSA-N
MW422.59 g/mol
LogP3.64
Rot. Bonds5

About [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate

[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate (PubChem CID 90290027) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate
PubChem CID90290027
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate
SMILESC[C@@H]1[C@H](NC(=O)c2cccnc2)CC2C(C)(C)CCC[C@]2(C)[C@H]1COS(C)(=O)=O
InChIInChI=1S/C22H34N2O4S/c1-15-17(14-28-29(5,26)27)22(4)10-7-9-21(2,3)19(22)12-18(15)24-20(25)16-8-6-11-23-13-16/h6,8,11,13,15,17-19H,7,9-10,12,14H2,1-5H3,(H,24,25)/t15-,17-,18+,19?,22+/m0/s1
InChIKeyHGHMUYGWTSWAKJ-FOEYLUNMSA-N
XLogP3.64
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate with MolForge

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Related Compounds

N-[4-[(furan-2-carbonylamino)methyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 123413705
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 90280397
N-[4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 123628557
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]benzamide
CID 90280541
[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyridine-3-carbonylamino)cyclopentyl]methyl sulfamate
CID 59671285
N-(2-methylcyclohexyl)pyridine-3-carboxamide
CID 11841361
N-[(2R,3S,4S,4aS,8aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-3-methylbenzamide
CID 90280737
N-[(2R,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]pyridine-2-carboxamide
CID 90280525
2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylic acid
CID 75356428
trans-(1R,2R)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylic acid
CID 97161380
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]pyridine-3-carboxamide
CID 125073491
N-[(1R,5R)-3,3,5-trimethylcyclohexyl]pyridine-3-carboxamide
CID 39358749

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate?
The IUPAC name of [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate (CID 90290027) is [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate is C[C@@H]1[C@H](NC(=O)c2cccnc2)CC2C(C)(C)CCC[C@]2(C)[C@H]1COS(C)(=O)=O.
What is the InChIKey of [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate?
The InChIKey is HGHMUYGWTSWAKJ-FOEYLUNMSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-15-17(14-28-29(5,26)27)22(4)10-7-9-21(2,3)19(22)12-18(15)24-20(25)16-8-6-11-23-13-16/h6,8,11,13,15,17-19H,7,9-10,12,14H2,1-5H3,(H,24,25)/t15-,17-,18+,19?,22+/m0/s1.
What are the key properties of [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate?
[(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate has a molecular weight of 422.59 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,8aS)-2,5,5,8a-tetramethyl-3-(pyridine-3-carbonylamino)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl methanesulfonate is sourced from PubChem (CID 90290027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).