(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine

C14H17BrN2 — CID 87915567

IUPAC(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
SMILESCc1cc(C2=C[C@H]3CCCN[C@H]3C2)cnc1Br
InChIInChI=1S/C14H17BrN2/c1-9-5-12(8-17-14(9)15)11-6-10-3-2-4-16-13(10)7-11/h5-6,8,10,13,16H,2-4,7H2,1H3/t10-,13+/m1/s1
InChIKeyQABDJAVRCQREPH-MFKMUULPSA-N
MW293.21 g/mol
LogP3.31
Rot. Bonds1

About (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine

(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine (PubChem CID 87915567) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
PubChem CID87915567
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
SMILESCc1cc(C2=C[C@H]3CCCN[C@H]3C2)cnc1Br
InChIInChI=1S/C14H17BrN2/c1-9-5-12(8-17-14(9)15)11-6-10-3-2-4-16-13(10)7-11/h5-6,8,10,13,16H,2-4,7H2,1H3/t10-,13+/m1/s1
InChIKeyQABDJAVRCQREPH-MFKMUULPSA-N
XLogP3.31
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine?
The IUPAC name of (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine (CID 87915567) is (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine.
What is the SMILES notation for (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine?
The canonical SMILES for (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine is Cc1cc(C2=C[C@H]3CCCN[C@H]3C2)cnc1Br.
What is the InChIKey of (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine?
The InChIKey is QABDJAVRCQREPH-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-9-5-12(8-17-14(9)15)11-6-10-3-2-4-16-13(10)7-11/h5-6,8,10,13,16H,2-4,7H2,1H3/t10-,13+/m1/s1.
What are the key properties of (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine?
(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine has a molecular weight of 293.21 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine is sourced from PubChem (CID 87915567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).