phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate

C25H17N3O3 — CID 6547432

IUPACphenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
SMILESN#CC1(C#N)[C@H](c2ccoc2)[C@@H](C(=O)Oc2ccccc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C25H17N3O3/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)28(21)23(22(25)18-12-13-30-14-18)24(29)31-19-7-2-1-3-8-19/h1-14,21-23H/t21-,22-,23+/m1/s1
InChIKeyFWYQTWKAYMEBJL-ZLNRFVROSA-N
MW407.43 g/mol
LogP4.29
Rot. Bonds3

About phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate

phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate (PubChem CID 6547432) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate.

Molecular Properties

Compound Namephenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
PubChem CID6547432
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Namephenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate
SMILESN#CC1(C#N)[C@H](c2ccoc2)[C@@H](C(=O)Oc2ccccc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C25H17N3O3/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)28(21)23(22(25)18-12-13-30-14-18)24(29)31-19-7-2-1-3-8-19/h1-14,21-23H/t21-,22-,23+/m1/s1
InChIKeyFWYQTWKAYMEBJL-ZLNRFVROSA-N
XLogP4.29
TPSA90.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3aR)-2-(furan-3-yl)-1-[2-(4-methylphenyl)acetyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6732864
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6583091
(1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7361787
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
methyl 4-[(1S,2S,3aR)-1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 6549642
methyl 4-(1-acetyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3156379
methyl 4-(1-benzoyl-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl)benzoate
CID 3394324
(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 126477810

Frequently Asked Questions

What is the IUPAC name of phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
The IUPAC name of phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate (CID 6547432) is phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate.
What is the SMILES notation for phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
The canonical SMILES for phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate is N#CC1(C#N)[C@H](c2ccoc2)[C@@H](C(=O)Oc2ccccc2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
The InChIKey is FWYQTWKAYMEBJL-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H17N3O3/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)28(21)23(22(25)18-12-13-30-14-18)24(29)31-19-7-2-1-3-8-19/h1-14,21-23H/t21-,22-,23+/m1/s1.
What are the key properties of phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate?
phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1S,2R,3aR)-3,3-dicyano-2-(furan-3-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1-carboxylate is sourced from PubChem (CID 6547432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).