3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one

C23H30N2O4 — CID 171915967

IUPAC3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C23H30N2O4/c1-14-8-19(22-15(2)16(3)23(27)29-20(22)9-14)28-13-21(26)25-11-17-6-5-7-18(12-25)24(4)10-17/h8-9,17-18H,5-7,10-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyQWTDGLZYIXSYTN-ROUUACIJSA-N
MW398.50 g/mol
LogP3.04
Rot. Bonds3

About 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one

3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 171915967) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID171915967
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(OCC(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C23H30N2O4/c1-14-8-19(22-15(2)16(3)23(27)29-20(22)9-14)28-13-21(26)25-11-17-6-5-7-18(12-25)24(4)10-17/h8-9,17-18H,5-7,10-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyQWTDGLZYIXSYTN-ROUUACIJSA-N
XLogP3.04
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(1R,5S,6S)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171910084
3,4,7-trimethyl-5-[2-[(1R,2R,6S,8R)-4-oxa-10-azatricyclo[6.3.0.02,6]undecan-10-yl]-2-oxoethoxy]chromen-2-one
CID 171911624
5-[2-[(1S,5S)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171915696
5-[2-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171909404
N-(oxan-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetamide
CID 171912972
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
5-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 171386567
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171914201
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 4245262
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one (CID 171915967) is 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(OCC(=O)N2C[C@H]3CCC[C@@H](C2)N(C)C3)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is QWTDGLZYIXSYTN-ROUUACIJSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14-8-19(22-15(2)16(3)23(27)29-20(22)9-14)28-13-21(26)25-11-17-6-5-7-18(12-25)24(4)10-17/h8-9,17-18H,5-7,10-13H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one?
3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 398.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-5-[2-[(1S,5S)-9-methyl-3,9-diazabicyclo[3.3.2]decan-3-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 171915967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).