(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide

C25H19N5O5 — CID 51705718

IUPAC(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@](C#N)(C(N)=O)[C@H]3C=CC(C#N)=CN23)cc1
InChIInChI=1S/C25H19N5O5/c1-35-19-8-6-16(7-9-19)23(31)22-21(17-3-2-4-18(11-17)30(33)34)25(14-27,24(28)32)20-10-5-15(12-26)13-29(20)22/h2-11,13,20-22H,1H3,(H2,28,32)/t20-,21+,22+,25+/m1/s1
InChIKeyATDDEBYZFBSWIX-KXEAFHOWSA-N
MW469.46 g/mol
LogP2.60
Rot. Bonds6

About (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide

(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide (PubChem CID 51705718) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide
PubChem CID51705718
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Name(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@](C#N)(C(N)=O)[C@H]3C=CC(C#N)=CN23)cc1
InChIInChI=1S/C25H19N5O5/c1-35-19-8-6-16(7-9-19)23(31)22-21(17-3-2-4-18(11-17)30(33)34)25(14-27,24(28)32)20-10-5-15(12-26)13-29(20)22/h2-11,13,20-22H,1H3,(H2,28,32)/t20-,21+,22+,25+/m1/s1
InChIKeyATDDEBYZFBSWIX-KXEAFHOWSA-N
XLogP2.60
TPSA163.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,3aR)-1-benzoyl-3-cyano-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124825038
(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)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(3-nitrobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98457190
(1S,2R,3R,3aR)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 51508092
(1S,2R,3R,3aS)-3-cyano-1-(3-methoxybenzoyl)-7-methyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 25300891
(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7039632
ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585
ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 56688344
(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
(1R,2S,3R,3aR)-3-cyano-2-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 124817217
methyl (1S,2R,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40893431
methyl (1S,2S,3R,3aR)-1-acetyl-3-cyano-7-methoxy-2-(4-nitrophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 40893432

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide?
The IUPAC name of (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide (CID 51705718) is (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide.
What is the SMILES notation for (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide?
The canonical SMILES for (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide is COc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)[C@@](C#N)(C(N)=O)[C@H]3C=CC(C#N)=CN23)cc1.
What is the InChIKey of (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide?
The InChIKey is ATDDEBYZFBSWIX-KXEAFHOWSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-35-19-8-6-16(7-9-19)23(31)22-21(17-3-2-4-18(11-17)30(33)34)25(14-27,24(28)32)20-10-5-15(12-26)13-29(20)22/h2-11,13,20-22H,1H3,(H2,28,32)/t20-,21+,22+,25+/m1/s1.
What are the key properties of (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide?
(1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,8aR)-1,6-dicyano-3-(4-methoxybenzoyl)-2-(3-nitrophenyl)-3,8a-dihydro-2H-indolizine-1-carboxamide is sourced from PubChem (CID 51705718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).