(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H31NO4 — CID 98057409

IUPAC(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2C(=O)C2CCC(OC)CC2)cc1
InChIInChI=1S/C22H31NO4/c1-25-18-7-4-15(5-8-18)22(24)23-17-6-3-16(13-17)21(23)14-27-20-11-9-19(26-2)10-12-20/h9-12,15-18,21H,3-8,13-14H2,1-2H3/t15?,16-,17-,18?,21+/m1/s1
InChIKeyWHXDNXKKSMEEFL-BXUMMWNSSA-N
MW373.49 g/mol
LogP3.66
Rot. Bonds6

About (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 98057409) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID98057409
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2C(=O)C2CCC(OC)CC2)cc1
InChIInChI=1S/C22H31NO4/c1-25-18-7-4-15(5-8-18)22(24)23-17-6-3-16(13-17)21(23)14-27-20-11-9-19(26-2)10-12-20/h9-12,15-18,21H,3-8,13-14H2,1-2H3/t15?,16-,17-,18?,21+/m1/s1
InChIKeyWHXDNXKKSMEEFL-BXUMMWNSSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 110211728
cyclopropyl-[(1S,3S,4S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 98057482
3-methoxy-1-[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 110211701
[(1S,3R,4S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98057399
[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211700
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 92597656
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057443
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142
1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110211602

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 98057409) is (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2C(=O)C2CCC(OC)CC2)cc1.
What is the InChIKey of (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is WHXDNXKKSMEEFL-BXUMMWNSSA-N. The full InChI is InChI=1S/C22H31NO4/c1-25-18-7-4-15(5-8-18)22(24)23-17-6-3-16(13-17)21(23)14-27-20-11-9-19(26-2)10-12-20/h9-12,15-18,21H,3-8,13-14H2,1-2H3/t15?,16-,17-,18?,21+/m1/s1.
What are the key properties of (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 373.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[(1R,3R,4R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 98057409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).