[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C27H39NO4 — CID 110143015

IUPAC[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)CO2)O1
InChIInChI=1S/C27H39NO4/c1-25(2,30)22-10-11-26(3,32-22)23-17-27(18-31-23)12-14-28(15-13-27)24(29)21-9-8-19-6-4-5-7-20(19)16-21/h8-9,16,22-23,30H,4-7,10-15,17-18H2,1-3H3/t22-,23-,26+/m0/s1
InChIKeyNWWCEWMKZZMULE-JCYRPKCISA-N
MW441.61 g/mol
LogP4.29
Rot. Bonds3

About [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 110143015) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID110143015
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)CO2)O1
InChIInChI=1S/C27H39NO4/c1-25(2,30)22-10-11-26(3,32-22)23-17-27(18-31-23)12-14-28(15-13-27)24(29)21-9-8-19-6-4-5-7-20(19)16-21/h8-9,16,22-23,30H,4-7,10-15,17-18H2,1-3H3/t22-,23-,26+/m0/s1
InChIKeyNWWCEWMKZZMULE-JCYRPKCISA-N
XLogP4.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone with MolForge

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Related Compounds

[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 175655804
1-[(3R)-3-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-naphthalen-2-yloxyethanone
CID 155987783
(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110142940
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110159754
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270
1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107160873
cyclopropyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806430
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazine-1-carboxamide
CID 38724077
[(3S)-3-hydroxypyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 79029502
(4-hydroxy-3-methylpiperidin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 114679797
cyclobutyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809284

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 110143015) is [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)CO2)O1.
What is the InChIKey of [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is NWWCEWMKZZMULE-JCYRPKCISA-N. The full InChI is InChI=1S/C27H39NO4/c1-25(2,30)22-10-11-26(3,32-22)23-17-27(18-31-23)12-14-28(15-13-27)24(29)21-9-8-19-6-4-5-7-20(19)16-21/h8-9,16,22-23,30H,4-7,10-15,17-18H2,1-3H3/t22-,23-,26+/m0/s1.
What are the key properties of [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 441.61 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 110143015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).