methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

C33H43ClN2O6 — CID 161430256

IUPACmethyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@]2(CCc3c(c(C)nc4ccc(Cl)cc34)O2)C[C@H]1C(=O)OC
InChIInChI=1S/C33H43ClN2O6/c1-7-8-9-10-11-12-22(17-28(37)41-32(3,4)5)30(38)36-20-33(19-27(36)31(39)40-6)16-15-24-25-18-23(34)13-14-26(25)35-21(2)29(24)42-33/h7,13-14,18,22,27H,1,8-12,15-17,19-20H2,2-6H3/t22-,27+,33+/m1/s1
InChIKeyGSTXVUXUVSQCCD-BXDNDUOHSA-N
MW599.17 g/mol
LogP6.52
Rot. Bonds10

About methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 161430256) has the molecular formula C33H43ClN2O6 and a molecular weight of 599.17 g/mol. Its IUPAC name is methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID161430256
Molecular FormulaC33H43ClN2O6
Molecular Weight599.17 g/mol
Exact Mass598.28
IUPAC Namemethyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
SMILESC=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@]2(CCc3c(c(C)nc4ccc(Cl)cc34)O2)C[C@H]1C(=O)OC
InChIInChI=1S/C33H43ClN2O6/c1-7-8-9-10-11-12-22(17-28(37)41-32(3,4)5)30(38)36-20-33(19-27(36)31(39)40-6)16-15-24-25-18-23(34)13-14-26(25)35-21(2)29(24)42-33/h7,13-14,18,22,27H,1,8-12,15-17,19-20H2,2-6H3/t22-,27+,33+/m1/s1
InChIKeyGSTXVUXUVSQCCD-BXDNDUOHSA-N
XLogP6.52
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.17
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate (CID 161430256) is methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@]2(CCc3c(c(C)nc4ccc(Cl)cc34)O2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is GSTXVUXUVSQCCD-BXDNDUOHSA-N. The full InChI is InChI=1S/C33H43ClN2O6/c1-7-8-9-10-11-12-22(17-28(37)41-32(3,4)5)30(38)36-20-33(19-27(36)31(39)40-6)16-15-24-25-18-23(34)13-14-26(25)35-21(2)29(24)42-33/h7,13-14,18,22,27H,1,8-12,15-17,19-20H2,2-6H3/t22-,27+,33+/m1/s1.
What are the key properties of methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 599.17 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3S)-9-chloro-5-methyl-1'-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 161430256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).