methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate

C26H31NO6 — CID 124763038

IUPACmethyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc([C@@H]2O[C@H]3CCCC[C@H]3c3c(OC)ccc(OC)c32)c1
InChIInChI=1S/C26H31NO6/c1-30-20-11-12-21(31-2)25-24(20)18-9-4-5-10-19(18)33-26(25)16-7-6-8-17(15-16)27-22(28)13-14-23(29)32-3/h6-8,11-12,15,18-19,26H,4-5,9-10,13-14H2,1-3H3,(H,27,28)/t18-,19+,26+/m1/s1
InChIKeyPSPVHRSCWDUXJW-MVYHEMRASA-N
MW453.54 g/mol
LogP4.74
Rot. Bonds7

About methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate

methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate (PubChem CID 124763038) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate
PubChem CID124763038
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Namemethyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc([C@@H]2O[C@H]3CCCC[C@H]3c3c(OC)ccc(OC)c32)c1
InChIInChI=1S/C26H31NO6/c1-30-20-11-12-21(31-2)25-24(20)18-9-4-5-10-19(18)33-26(25)16-7-6-8-17(15-16)27-22(28)13-14-23(29)32-3/h6-8,11-12,15,18-19,26H,4-5,9-10,13-14H2,1-3H3,(H,27,28)/t18-,19+,26+/m1/s1
InChIKeyPSPVHRSCWDUXJW-MVYHEMRASA-N
XLogP4.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]cyclopentanecarboxamide
CID 124762887
N-[3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 51508109
N-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 51508110
N-[3-[(4aR,6R,10bR)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 100808931
N-[3-[(4aR,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 124768547
3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
CID 40823514
methyl 4-oxo-4-[3-(oxolan-2-ylmethylcarbamoyl)anilino]butanoate
CID 17202291
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 108797566
methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
CID 17189183
2-[4-(2-aminoethoxy)-3-methoxyphenyl]-N-(3-cycloheptylphenyl)acetamide
CID 22019572
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
2-(5-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-ylphenyl)acetamide
CID 172895402

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate (CID 124763038) is methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc([C@@H]2O[C@H]3CCCC[C@H]3c3c(OC)ccc(OC)c32)c1.
What is the InChIKey of methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate?
The InChIKey is PSPVHRSCWDUXJW-MVYHEMRASA-N. The full InChI is InChI=1S/C26H31NO6/c1-30-20-11-12-21(31-2)25-24(20)18-9-4-5-10-19(18)33-26(25)16-7-6-8-17(15-16)27-22(28)13-14-23(29)32-3/h6-8,11-12,15,18-19,26H,4-5,9-10,13-14H2,1-3H3,(H,27,28)/t18-,19+,26+/m1/s1.
What are the key properties of methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate?
methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate has a molecular weight of 453.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4aS,6S,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 124763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).