(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile

C17H17N3S — CID 40730381

IUPAC(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
SMILESCc1cnc([C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)s1
InChIInChI=1S/C17H17N3S/c1-12-10-19-16(21-12)17(11-18)9-13-5-2-3-6-14(13)20-8-4-7-15(17)20/h2-3,5-6,10,15H,4,7-9H2,1H3/t15-,17-/m1/s1
InChIKeyJSRDWTGKRFEYHM-NVXWUHKLSA-N
MW295.41 g/mol
LogP3.44
Rot. Bonds1

About (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile

(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile (PubChem CID 40730381) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile.

Molecular Properties

Compound Name(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
PubChem CID40730381
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
SMILESCc1cnc([C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)s1
InChIInChI=1S/C17H17N3S/c1-12-10-19-16(21-12)17(11-18)9-13-5-2-3-6-14(13)20-8-4-7-15(17)20/h2-3,5-6,10,15H,4,7-9H2,1H3/t15-,17-/m1/s1
InChIKeyJSRDWTGKRFEYHM-NVXWUHKLSA-N
XLogP3.44
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
The IUPAC name of (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile (CID 40730381) is (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile.
What is the SMILES notation for (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
The canonical SMILES for (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile is Cc1cnc([C@@]2(C#N)Cc3ccccc3N3CCC[C@@H]32)s1.
What is the InChIKey of (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
The InChIKey is JSRDWTGKRFEYHM-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-10-19-16(21-12)17(11-18)9-13-5-2-3-6-14(13)20-8-4-7-15(17)20/h2-3,5-6,10,15H,4,7-9H2,1H3/t15-,17-/m1/s1.
What are the key properties of (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile?
(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile is sourced from PubChem (CID 40730381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).