methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

C29H23ClN2O4 — CID 40909641

IUPACmethyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H23ClN2O4/c1-35-22-14-9-19(10-15-22)25-26(27(33)20-7-12-21(30)13-8-20)32-23-6-4-3-5-18(23)11-16-24(32)29(25,17-31)28(34)36-2/h3-16,24-26H,1-2H3/t24-,25-,26+,29+/m0/s1
InChIKeyKNMYEPDERWVHHX-QPPCPWFDSA-N
MW498.97 g/mol
LogP5.28
Rot. Bonds5

About methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate

methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (PubChem CID 40909641) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
PubChem CID40909641
Molecular FormulaC29H23ClN2O4
Molecular Weight498.97 g/mol
Exact Mass498.13
IUPAC Namemethyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H23ClN2O4/c1-35-22-14-9-19(10-15-22)25-26(27(33)20-7-12-21(30)13-8-20)32-23-6-4-3-5-18(23)11-16-24(32)29(25,17-31)28(34)36-2/h3-16,24-26H,1-2H3/t24-,25-,26+,29+/m0/s1
InChIKeyKNMYEPDERWVHHX-QPPCPWFDSA-N
XLogP5.28
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3R,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124824402
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
methyl 3-cyano-1-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 3741729
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1S,2R,3S,3aS)-2-(4-chlorophenyl)-3-cyano-1-(3-methoxybenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 100889992
methyl (1S,2S,3R,3aS)-1-benzoyl-3-cyano-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124791331
methyl (1R,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98453313
methyl (1S,2R,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98453310
(1R,2S,3S,3aS)-3-cyano-1-(3-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 26370891
methyl (1R,2R,3S,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98456764
methyl (1S,2S,3R,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-[4-(dimethylamino)phenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 124809217

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The IUPAC name of methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate (CID 40909641) is methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
The InChIKey is KNMYEPDERWVHHX-QPPCPWFDSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-35-22-14-9-19(10-15-22)25-26(27(33)20-7-12-21(30)13-8-20)32-23-6-4-3-5-18(23)11-16-24(32)29(25,17-31)28(34)36-2/h3-16,24-26H,1-2H3/t24-,25-,26+,29+/m0/s1.
What are the key properties of methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate?
methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,3aS)-1-(4-chlorobenzoyl)-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 40909641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).