methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate

C25H31NO6 — CID 91637116

IUPACmethyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3
InChIInChI=1S/C25H31NO6/c1-16-18(6-7-22(27)26-13-9-23(28)30-2)24(29)31-21-15-20-17(14-19(16)21)8-12-25(32-20)10-4-3-5-11-25/h14-15H,3-13H2,1-2H3,(H,26,27)
InChIKeyBHPIDOULGQIMAL-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.74
Rot. Bonds6

About methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate

methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate (PubChem CID 91637116) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate
PubChem CID91637116
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namemethyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3
InChIInChI=1S/C25H31NO6/c1-16-18(6-7-22(27)26-13-9-23(28)30-2)24(29)31-21-15-20-17(14-19(16)21)8-12-25(32-20)10-4-3-5-11-25/h14-15H,3-13H2,1-2H3,(H,26,27)
InChIKeyBHPIDOULGQIMAL-UHFFFAOYSA-N
XLogP3.74
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate with MolForge

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Related Compounds

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CID 4869784
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CID 4869209
N-(2-morpholin-4-ylethyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869685
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445603
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
CID 40816680
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 24621480
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate (CID 91637116) is methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate is COC(=O)CCNC(=O)CCc1c(C)c2cc3c(cc2oc1=O)OC1(CCCCC1)CC3.
What is the InChIKey of methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate?
The InChIKey is BHPIDOULGQIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-16-18(6-7-22(27)26-13-9-23(28)30-2)24(29)31-21-15-20-17(14-19(16)21)8-12-25(32-20)10-4-3-5-11-25/h14-15H,3-13H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate?
methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate has a molecular weight of 441.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(6-methyl-8-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-7-yl)propanoylamino]propanoate is sourced from PubChem (CID 91637116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).