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

C14H17ClN2O — CID 87915322

IUPAC(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine
SMILESCOc1cc(C2=CC[C@@H]3CCCN[C@H]23)cnc1Cl
InChIInChI=1S/C14H17ClN2O/c1-18-12-7-10(8-17-14(12)15)11-5-4-9-3-2-6-16-13(9)11/h5,7-9,13,16H,2-4,6H2,1H3/t9-,13-/m0/s1
InChIKeyOXYGZAXILQYTHI-ZANVPECISA-N
MW264.76 g/mol
LogP2.90
Rot. Bonds2

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

(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine (PubChem CID 87915322) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine
PubChem CID87915322
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine
SMILESCOc1cc(C2=CC[C@@H]3CCCN[C@H]23)cnc1Cl
InChIInChI=1S/C14H17ClN2O/c1-18-12-7-10(8-17-14(12)15)11-5-4-9-3-2-6-16-13(9)11/h5,7-9,13,16H,2-4,6H2,1H3/t9-,13-/m0/s1
InChIKeyOXYGZAXILQYTHI-ZANVPECISA-N
XLogP2.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aS)-8-(5,6-dichloro-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
CID 87915564
(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
CID 87915016
5-[(4aR,8aS)-1,2,3,4,4a,5,6,8a-octahydroquinolin-8-yl]-2-bromopyridine-3-carbonitrile
CID 87915253
(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
CID 87915438
2-chloro-4-methoxy-5-[(2R)-pyrrolidin-2-yl]pyridine
CID 131072200
2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569152
(2R)-2-(6-chloro-5-methoxy-3-pyridinyl)piperidin-1-amine
CID 141031286
2-chloro-3-methoxy-5-methylpyridine
CID 46318108
(3aS,6aS)-4-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 87915525
6-chloro-5-methoxypyridine-3-carbonitrile
CID 53395594
7-methoxy-1,2,3,4,4a,5,6,10b-octahydrobenzo[h]quinoline
CID 83887769
2-(5-chloro-4-methoxypyrazol-1-yl)piperidine
CID 117232188

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine?
The IUPAC name of (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine (CID 87915322) is (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine.
What is the SMILES notation for (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine?
The canonical SMILES for (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine is COc1cc(C2=CC[C@@H]3CCCN[C@H]23)cnc1Cl.
What is the InChIKey of (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine?
The InChIKey is OXYGZAXILQYTHI-ZANVPECISA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-18-12-7-10(8-17-14(12)15)11-5-4-9-3-2-6-16-13(9)11/h5,7-9,13,16H,2-4,6H2,1H3/t9-,13-/m0/s1.
What are the key properties of (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine?
(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine has a molecular weight of 264.76 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine is sourced from PubChem (CID 87915322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).