4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H41N3O3S — CID 139518653

IUPAC4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(CCc3ccccc3O[C@H](CCNC)c3cccs3)CC2)OC(C)(C)C1=O
InChIInChI=1S/C28H41N3O3S/c1-5-31-21-28(34-27(2,3)26(31)32)14-18-30(19-15-28)17-13-22-9-6-7-10-23(22)33-24(12-16-29-4)25-11-8-20-35-25/h6-11,20,24,29H,5,12-19,21H2,1-4H3/t24-/m1/s1
InChIKeyVJZHBYCPEJUMLW-XMMPIXPASA-N
MW499.72 g/mol
LogP4.51
Rot. Bonds10

About 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 139518653) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID139518653
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(CCc3ccccc3O[C@H](CCNC)c3cccs3)CC2)OC(C)(C)C1=O
InChIInChI=1S/C28H41N3O3S/c1-5-31-21-28(34-27(2,3)26(31)32)14-18-30(19-15-28)17-13-22-9-6-7-10-23(22)33-24(12-16-29-4)25-11-8-20-35-25/h6-11,20,24,29H,5,12-19,21H2,1-4H3/t24-/m1/s1
InChIKeyVJZHBYCPEJUMLW-XMMPIXPASA-N
XLogP4.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;molecular hydrogen
CID 153344588
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
CID 146308829
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
4-ethyl-9-[2-(3-fluorophenyl)ethyl]-2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561108
9-benzyl-4-ethyl-2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135332705
1-[[2-[3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
CID 138723905
N-methyl-3-[2-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146308767
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
N-methyl-3-phenyl-3-[2-(2-spiro[3,4-dihydro-2H-isoquinoline-1,4'-piperidine]-1'-ylethyl)phenoxy]propan-1-amine
CID 139527788

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 139518653) is 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCN(CCc3ccccc3O[C@H](CCNC)c3cccs3)CC2)OC(C)(C)C1=O.
What is the InChIKey of 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VJZHBYCPEJUMLW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-5-31-21-28(34-27(2,3)26(31)32)14-18-30(19-15-28)17-13-22-9-6-7-10-23(22)33-24(12-16-29-4)25-11-8-20-35-25/h6-11,20,24,29H,5,12-19,21H2,1-4H3/t24-/m1/s1.
What are the key properties of 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 499.72 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 139518653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).