(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C27H35NO5 — CID 126740904

IUPAC(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCCO[C@@H]1C[C@H](c2ccccc2)OC2(CCN(C(=O)c3cc(OC)c(C)c(OC)c3)CC2)C1
InChIInChI=1S/C27H35NO5/c1-5-32-22-17-25(20-9-7-6-8-10-20)33-27(18-22)11-13-28(14-12-27)26(29)21-15-23(30-3)19(2)24(16-21)31-4/h6-10,15-16,22,25H,5,11-14,17-18H2,1-4H3/t22-,25-/m1/s1
InChIKeyDQFULMRZTHAHIA-RCZVLFRGSA-N
MW453.58 g/mol
LogP4.94
Rot. Bonds6

About (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 126740904) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID126740904
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCCO[C@@H]1C[C@H](c2ccccc2)OC2(CCN(C(=O)c3cc(OC)c(C)c(OC)c3)CC2)C1
InChIInChI=1S/C27H35NO5/c1-5-32-22-17-25(20-9-7-6-8-10-20)33-27(18-22)11-13-28(14-12-27)26(29)21-15-23(30-3)19(2)24(16-21)31-4/h6-10,15-16,22,25H,5,11-14,17-18H2,1-4H3/t22-,25-/m1/s1
InChIKeyDQFULMRZTHAHIA-RCZVLFRGSA-N
XLogP4.94
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-methoxy-5-methyl-3-pyridinyl)methanone
CID 71667074
[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 126740923
(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 123839158
(3,5-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 71666200
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 71668107
(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 71666938
3,4-dihydro-2H-chromen-8-yl-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(4-methoxy-3-methylphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methoxyphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methylphenyl)methanone
CID 159208352
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methyl-5-phenyl-2H-pyrrol-3-yl)methanone
CID 123690648
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 71665898
[(2R,4R)-4-ethoxy-2-(5-methoxy-3-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741035
[(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone
CID 71652166
(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 123664914

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 126740904) is (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is CCO[C@@H]1C[C@H](c2ccccc2)OC2(CCN(C(=O)c3cc(OC)c(C)c(OC)c3)CC2)C1.
What is the InChIKey of (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is DQFULMRZTHAHIA-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H35NO5/c1-5-32-22-17-25(20-9-7-6-8-10-20)33-27(18-22)11-13-28(14-12-27)26(29)21-15-23(30-3)19(2)24(16-21)31-4/h6-10,15-16,22,25H,5,11-14,17-18H2,1-4H3/t22-,25-/m1/s1.
What are the key properties of (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 453.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 126740904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).