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

C14H17BrN2O — CID 87915412

IUPAC(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine
SMILESCOc1cc(C2=C[C@@H]3CCNC[C@@H]3C2)cnc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-6-12(8-17-14(13)15)10-4-9-2-3-16-7-11(9)5-10/h4,6,8-9,11,16H,2-3,5,7H2,1H3/t9-,11-/m0/s1
InChIKeyFMZSYVPLCGFYPP-ONGXEEELSA-N
MW309.21 g/mol
LogP2.87
Rot. Bonds2

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

(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine (PubChem CID 87915412) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine
PubChem CID87915412
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine
SMILESCOc1cc(C2=C[C@@H]3CCNC[C@@H]3C2)cnc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-6-12(8-17-14(13)15)10-4-9-2-3-16-7-11(9)5-10/h4,6,8-9,11,16H,2-3,5,7H2,1H3/t9-,11-/m0/s1
InChIKeyFMZSYVPLCGFYPP-ONGXEEELSA-N
XLogP2.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine with MolForge

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Related Compounds

(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole
CID 87915102
(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
CID 87915016
(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
CID 87915567
2-bromo-5-(cyclopropylmethoxy)-3-methoxypyridine
CID 90315250
2-[5-(1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl)-2-chloro-3-pyridinyl]acetic acid
CID 90880690
5-(3-bromo-4-methoxyphenyl)-2-(pyrrolidin-3-ylmethyl)-1H-imidazole
CID 116877630
4-(2-bromo-4,5-dimethoxyphenyl)-3-methylpiperidine
CID 79321380
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
3-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-N-(piperidin-3-ylmethyl)propanamide
CID 22257935
3-(4-bromo-2,5-dimethoxyphenyl)pyrrolidine
CID 82134857
3-(2-bromo-3-methoxyphenyl)pyrrolidine
CID 83730898
6-methoxy-7-pyrrolidin-3-yloxyquinazoline
CID 150692790

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The IUPAC name of (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine (CID 87915412) is (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine.
What is the SMILES notation for (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The canonical SMILES for (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine is COc1cc(C2=C[C@@H]3CCNC[C@@H]3C2)cnc1Br.
What is the InChIKey of (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
The InChIKey is FMZSYVPLCGFYPP-ONGXEEELSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-13-6-12(8-17-14(13)15)10-4-9-2-3-16-7-11(9)5-10/h4,6,8-9,11,16H,2-3,5,7H2,1H3/t9-,11-/m0/s1.
What are the key properties of (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine?
(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine has a molecular weight of 309.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine is sourced from PubChem (CID 87915412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).