dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate

C33H33ClN2O8 — CID 102219887

IUPACdimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate
SMILESCCCCN1C(=O)[C@]2(c3cc(Cl)ccc31)C1C=C(OC)C=CN1C(C(=O)OC)=C(C(=O)OC)[C@@H]2C(=O)c1ccc(OC)cc1
InChIInChI=1S/C33H33ClN2O8/c1-6-7-15-35-24-13-10-20(34)17-23(24)33(32(35)40)25-18-22(42-3)14-16-36(25)28(31(39)44-5)26(30(38)43-4)27(33)29(37)19-8-11-21(41-2)12-9-19/h8-14,16-18,25,27H,6-7,15H2,1-5H3/t25?,27-,33-/m1/s1
InChIKeyMOESZQXXJZIZCH-PVNCODSASA-N
MW621.09 g/mol
LogP4.57
Rot. Bonds9

About dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate

dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate (PubChem CID 102219887) has the molecular formula C33H33ClN2O8 and a molecular weight of 621.09 g/mol. Its IUPAC name is dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate
PubChem CID102219887
Molecular FormulaC33H33ClN2O8
Molecular Weight621.09 g/mol
Exact Mass620.19
IUPAC Namedimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate
SMILESCCCCN1C(=O)[C@]2(c3cc(Cl)ccc31)C1C=C(OC)C=CN1C(C(=O)OC)=C(C(=O)OC)[C@@H]2C(=O)c1ccc(OC)cc1
InChIInChI=1S/C33H33ClN2O8/c1-6-7-15-35-24-13-10-20(34)17-23(24)33(32(35)40)25-18-22(42-3)14-16-36(25)28(31(39)44-5)26(30(38)43-4)27(33)29(37)19-8-11-21(41-2)12-9-19/h8-14,16-18,25,27H,6-7,15H2,1-5H3/t25?,27-,33-/m1/s1
InChIKeyMOESZQXXJZIZCH-PVNCODSASA-N
XLogP4.57
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.09
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,11bS)-2-benzoyl-1'-butyl-5'-fluoro-2'-oxospiro[2,11b-dihydrobenzo[a]quinolizine-1,3'-indole]-3,4-dicarboxylate
CID 139227661
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515
(3R)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
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5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 4905991
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(naphthalen-1-ylmethyl)indol-2-one
CID 29445600
4-butyl-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-3H-quinazolin-2-one
CID 54451058
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
5'-chloro-1'-heptylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889511
methyl 4-(2-methoxy-7,7,10,10,13-pentamethyl-5-propyl-9,12-dihydro-8H-naphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10839863
methyl (1R,10bS)-9-chloro-1-(furan-2-yl)-6-[(4-methoxyphenyl)methyl]-5-oxo-10b-(trifluoromethyl)-1H-pyrrolo[1,2-c]quinazoline-2-carboxylate
CID 71770645
methyl 3-butyl-6-[4-[(4-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate (CID 102219887) is dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate is CCCCN1C(=O)[C@]2(c3cc(Cl)ccc31)C1C=C(OC)C=CN1C(C(=O)OC)=C(C(=O)OC)[C@@H]2C(=O)c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate?
The InChIKey is MOESZQXXJZIZCH-PVNCODSASA-N. The full InChI is InChI=1S/C33H33ClN2O8/c1-6-7-15-35-24-13-10-20(34)17-23(24)33(32(35)40)25-18-22(42-3)14-16-36(25)28(31(39)44-5)26(30(38)43-4)27(33)29(37)19-8-11-21(41-2)12-9-19/h8-14,16-18,25,27H,6-7,15H2,1-5H3/t25?,27-,33-/m1/s1.
What are the key properties of dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate?
dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate has a molecular weight of 621.09 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R)-1'-butyl-5'-chloro-8-methoxy-2-(4-methoxybenzoyl)-2'-oxospiro[2,9a-dihydroquinolizine-1,3'-indole]-3,4-dicarboxylate is sourced from PubChem (CID 102219887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).