(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C19H19N3O — CID 6949512

IUPAC(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)[C@H]1[C@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C19H19N3O/c1-12(2)17-18(13(3)23)22-15-7-5-4-6-14(15)8-9-16(22)19(17,10-20)11-21/h4-9,12,16-18H,1-3H3/t16-,17+,18+/m1/s1
InChIKeyHKIHEEQDLLDBIF-SQNIBIBYSA-N
MW305.38 g/mol
LogP3.17
Rot. Bonds2

About (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6949512) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6949512
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(=O)[C@H]1[C@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C19H19N3O/c1-12(2)17-18(13(3)23)22-15-7-5-4-6-14(15)8-9-16(22)19(17,10-20)11-21/h4-9,12,16-18H,1-3H3/t16-,17+,18+/m1/s1
InChIKeyHKIHEEQDLLDBIF-SQNIBIBYSA-N
XLogP3.17
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1039986
(1S,2R,3aS)-1-acetyl-2-(3-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26476414
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
1-acetyl-2-(5-bromo-2-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3678781
(1S,2R,3aR)-1-acetyl-2-(5-bromo-2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6552428
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3625216
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6579547
1-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3870214

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 6949512) is (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(=O)[C@H]1[C@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is HKIHEEQDLLDBIF-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-12(2)17-18(13(3)23)22-15-7-5-4-6-14(15)8-9-16(22)19(17,10-20)11-21/h4-9,12,16-18H,1-3H3/t16-,17+,18+/m1/s1.
What are the key properties of (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 305.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR)-1-acetyl-2-propan-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6949512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).