(3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione

C15H16ClN3O2 — CID 124864761

IUPAC(3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
SMILESO=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1c1ccc(Cl)nc1
InChIInChI=1S/C15H16ClN3O2/c16-13-6-5-10(8-17-13)18-14(20)12-7-9-3-1-2-4-11(9)19(12)15(18)21/h5-6,8-9,11-12H,1-4,7H2/t9-,11+,12-/m0/s1
InChIKeyAMYYKACQXRPNFS-WCQGTBRESA-N
MW305.76 g/mol
LogP2.83
Rot. Bonds1

About (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione

(3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (PubChem CID 124864761) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione.

Molecular Properties

Compound Name(3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
PubChem CID124864761
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Name(3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
SMILESO=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1c1ccc(Cl)nc1
InChIInChI=1S/C15H16ClN3O2/c16-13-6-5-10(8-17-13)18-14(20)12-7-9-3-1-2-4-11(9)19(12)15(18)21/h5-6,8-9,11-12H,1-4,7H2/t9-,11+,12-/m0/s1
InChIKeyAMYYKACQXRPNFS-WCQGTBRESA-N
XLogP2.83
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The IUPAC name of (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione (CID 124864761) is (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione.
What is the SMILES notation for (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The canonical SMILES for (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione is O=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1c1ccc(Cl)nc1.
What is the InChIKey of (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
The InChIKey is AMYYKACQXRPNFS-WCQGTBRESA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-13-6-5-10(8-17-13)18-14(20)12-7-9-3-1-2-4-11(9)19(12)15(18)21/h5-6,8-9,11-12H,1-4,7H2/t9-,11+,12-/m0/s1.
What are the key properties of (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione?
(3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione has a molecular weight of 305.76 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,8aR)-2-(6-chloro-3-pyridinyl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione is sourced from PubChem (CID 124864761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).