(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C25H17N5O — CID 6556372

IUPAC(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccnnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C25H17N5O/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)30(21)23(22(25)19-12-13-28-29-14-19)24(31)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23+/m1/s1
InChIKeyDGDZSTIJJLMSAF-ZLNRFVROSA-N
MW403.45 g/mol
LogP3.76
Rot. Bonds3

About (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6556372) has the molecular formula C25H17N5O and a molecular weight of 403.45 g/mol. Its IUPAC name is (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6556372
Molecular FormulaC25H17N5O
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Name(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2ccnnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21
InChIInChI=1S/C25H17N5O/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)30(21)23(22(25)19-12-13-28-29-14-19)24(31)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23+/m1/s1
InChIKeyDGDZSTIJJLMSAF-ZLNRFVROSA-N
XLogP3.76
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3aR)-1-benzoyl-2-pyridin-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7361787
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
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
(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1377810
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214
(1R,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6577120
(1S,2R,3aS)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7060414
(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11869503
(1S,2S,3aS)-1-benzoyl-2-(4-ethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6982479
(1R,2S,3aS)-1-benzoyl-2-naphthalen-1-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 92752712
(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 6556372) is (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@H](c2ccnnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21.
What is the InChIKey of (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is DGDZSTIJJLMSAF-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H17N5O/c26-15-25(16-27)21-11-10-17-6-4-5-9-20(17)30(21)23(22(25)19-12-13-28-29-14-19)24(31)18-7-2-1-3-8-18/h1-14,21-23H/t21-,22-,23+/m1/s1.
What are the key properties of (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 403.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR)-1-benzoyl-2-pyridazin-4-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6556372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).