(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione

C31H35ClN2O6 — CID 73331631

IUPAC(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(CCN3CCN(C)CC3)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C31H35ClN2O6/c1-19-16-22(35)21-18-30(20-8-6-5-7-9-20,10-11-34-14-12-33(2)13-15-34)40-29(21)31(19)28(36)25-23(37-3)17-24(38-4)26(32)27(25)39-31/h5-9,17,19H,10-16,18H2,1-4H3/t19-,30?,31-/m1/s1
InChIKeyYBPIJGHWNNRLMY-VSVGVIERSA-N
MW567.08 g/mol
LogP4.49
Rot. Bonds6

About (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione

(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione (PubChem CID 73331631) has the molecular formula C31H35ClN2O6 and a molecular weight of 567.08 g/mol. Its IUPAC name is (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione.

Molecular Properties

Compound Name(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
PubChem CID73331631
Molecular FormulaC31H35ClN2O6
Molecular Weight567.08 g/mol
Exact Mass566.22
IUPAC Name(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(CCN3CCN(C)CC3)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C31H35ClN2O6/c1-19-16-22(35)21-18-30(20-8-6-5-7-9-20,10-11-34-14-12-33(2)13-15-34)40-29(21)31(19)28(36)25-23(37-3)17-24(38-4)26(32)27(25)39-31/h5-9,17,19H,10-16,18H2,1-4H3/t19-,30?,31-/m1/s1
InChIKeyYBPIJGHWNNRLMY-VSVGVIERSA-N
XLogP4.49
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.08
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione with MolForge

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Related Compounds

(2S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118263244
2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 123704177
(2S,2'S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118254227
(2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 73331628
(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 73330912
2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate
CID 118263246
(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
CID 144564119
(2S,6'R)-7-chloro-2'-[4-[(dimethylamino)methyl]phenyl]-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-2,3,5,6-tetrahydro-1-benzofuran]-3,4'-dione
CID 73331207
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,6'R)-7-chloro-3'-(2-chlorophenyl)-4,6-dimethoxy-2',6'-dimethylspiro[1-benzofuran-2,5'-6,7-dihydroindazole]-3,4'-dione
CID 73332239
(2S,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223

Frequently Asked Questions

What is the IUPAC name of (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
The IUPAC name of (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione (CID 73331631) is (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione.
What is the SMILES notation for (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
The canonical SMILES for (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(CCN3CCN(C)CC3)(c3ccccc3)O2)C(=O)C[C@H]1C.
What is the InChIKey of (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
The InChIKey is YBPIJGHWNNRLMY-VSVGVIERSA-N. The full InChI is InChI=1S/C31H35ClN2O6/c1-19-16-22(35)21-18-30(20-8-6-5-7-9-20,10-11-34-14-12-33(2)13-15-34)40-29(21)31(19)28(36)25-23(37-3)17-24(38-4)26(32)27(25)39-31/h5-9,17,19H,10-16,18H2,1-4H3/t19-,30?,31-/m1/s1.
What are the key properties of (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione?
(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione has a molecular weight of 567.08 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione is sourced from PubChem (CID 73331631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).