(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane

C21H29NO5 — CID 56590662

IUPAC(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCOc1ccc([C@@H]2C[C@@H]3C[C@H]([C@H]4COC5(CCCCC5)O4)N2O3)cc1OC
InChIInChI=1S/C21H29NO5/c1-23-18-7-6-14(10-19(18)24-2)16-11-15-12-17(22(16)27-15)20-13-25-21(26-20)8-4-3-5-9-21/h6-7,10,15-17,20H,3-5,8-9,11-13H2,1-2H3/t15-,16+,17-,20-/m1/s1
InChIKeyBILBPLHGXACUBD-AXVVYFOYSA-N
MW375.47 g/mol
LogP3.60
Rot. Bonds4

About (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane

(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane (PubChem CID 56590662) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane
PubChem CID56590662
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane
SMILESCOc1ccc([C@@H]2C[C@@H]3C[C@H]([C@H]4COC5(CCCCC5)O4)N2O3)cc1OC
InChIInChI=1S/C21H29NO5/c1-23-18-7-6-14(10-19(18)24-2)16-11-15-12-17(22(16)27-15)20-13-25-21(26-20)8-4-3-5-9-21/h6-7,10,15-17,20H,3-5,8-9,11-13H2,1-2H3/t15-,16+,17-,20-/m1/s1
InChIKeyBILBPLHGXACUBD-AXVVYFOYSA-N
XLogP3.60
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(2S,4R,6S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 71536829
3-(3,4-dimethoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-ol
CID 175912439
(2S,4R,6R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(Z)-non-1-enyl]-7-oxa-1-azabicyclo[2.2.1]heptane
CID 71536833
methyl (3S,5R)-2-benzyl-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1,2-oxazolidine-5-carboxylate
CID 101184077
5-(3,4-dimethoxyphenyl)-2-methoxy-4-methylmorpholine
CID 102314762
(2R,4aR,7aR)-2-(3,4-dimethoxyphenyl)-1-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 102517137
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
N'-(3,4-dimethoxyphenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423674
2-(3,4-dimethoxyphenyl)-1-methyl-2,3-dihydropyrrole
CID 175962476
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508
4-(1,4-dioxa-8-azaspiro[4.5]decan-3-yl)-2-methoxyphenol
CID 82024499
7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840975

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane?
The IUPAC name of (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane (CID 56590662) is (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane is COc1ccc([C@@H]2C[C@@H]3C[C@H]([C@H]4COC5(CCCCC5)O4)N2O3)cc1OC.
What is the InChIKey of (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane?
The InChIKey is BILBPLHGXACUBD-AXVVYFOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-23-18-7-6-14(10-19(18)24-2)16-11-15-12-17(22(16)27-15)20-13-25-21(26-20)8-4-3-5-9-21/h6-7,10,15-17,20H,3-5,8-9,11-13H2,1-2H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane?
(2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane has a molecular weight of 375.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-2-(3,4-dimethoxyphenyl)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-7-oxa-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 56590662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).