2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

C23H33N3O3 — CID 131685746

IUPAC2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(C[C@@H]1OC[C@H]2CN(Cc3ccncc3)CC[C@H]21)N1CCC2(CCOC2)CC1
InChIInChI=1S/C23H33N3O3/c27-22(26-10-4-23(5-11-26)6-12-28-17-23)13-21-20-3-9-25(15-19(20)16-29-21)14-18-1-7-24-8-2-18/h1-2,7-8,19-21H,3-6,9-17H2/t19-,20-,21+/m1/s1
InChIKeyARRRZBFKONJNFU-NJYVYQBISA-N
MW399.54 g/mol
LogP2.34
Rot. Bonds4

About 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 131685746) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID131685746
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(C[C@@H]1OC[C@H]2CN(Cc3ccncc3)CC[C@H]21)N1CCC2(CCOC2)CC1
InChIInChI=1S/C23H33N3O3/c27-22(26-10-4-23(5-11-26)6-12-28-17-23)13-21-20-3-9-25(15-19(20)16-29-21)14-18-1-7-24-8-2-18/h1-2,7-8,19-21H,3-6,9-17H2/t19-,20-,21+/m1/s1
InChIKeyARRRZBFKONJNFU-NJYVYQBISA-N
XLogP2.34
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone with MolForge

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Related Compounds

2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685552
2-(dimethylamino)-1-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone
CID 97399466
(1S,3aR,7aR)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97476330
[(5aR,9aS)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131684972
2-(1-benzylpiperidin-4-yl)-1-[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 125170778
2-[(1R,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693288
2-[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155854325
2-[(1S,3aR,7aR)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 97476467
2-[(1R,3aS,7aS)-5-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 133141686
N-propan-2-yl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane-3-carboxamide
CID 155899912
2-[(1R,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide
CID 97474656
2-[(1S,3aR,7aR)-5-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155838274

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 131685746) is 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is O=C(C[C@@H]1OC[C@H]2CN(Cc3ccncc3)CC[C@H]21)N1CCC2(CCOC2)CC1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is ARRRZBFKONJNFU-NJYVYQBISA-N. The full InChI is InChI=1S/C23H33N3O3/c27-22(26-10-4-23(5-11-26)6-12-28-17-23)13-21-20-3-9-25(15-19(20)16-29-21)14-18-1-7-24-8-2-18/h1-2,7-8,19-21H,3-6,9-17H2/t19-,20-,21+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 399.54 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 131685746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).