2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone

C16H22ClN3O — CID 114923871

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone
SMILESCCNc1cc(C(=O)N2CCCC3CCCC32)c(Cl)cn1
InChIInChI=1S/C16H22ClN3O/c1-2-18-15-9-12(13(17)10-19-15)16(21)20-8-4-6-11-5-3-7-14(11)20/h9-11,14H,2-8H2,1H3,(H,18,19)
InChIKeyVWJYGOLRQJUAHJ-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.57
Rot. Bonds3

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone (PubChem CID 114923871) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone
PubChem CID114923871
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone
SMILESCCNc1cc(C(=O)N2CCCC3CCCC32)c(Cl)cn1
InChIInChI=1S/C16H22ClN3O/c1-2-18-15-9-12(13(17)10-19-15)16(21)20-8-4-6-11-5-3-7-14(11)20/h9-11,14H,2-8H2,1H3,(H,18,19)
InChIKeyVWJYGOLRQJUAHJ-UHFFFAOYSA-N
XLogP3.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone with MolForge

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Related Compounds

[5-chloro-2-(ethylamino)-4-pyridinyl]-(2-methylpyrrolidin-1-yl)methanone
CID 114921368
[5-chloro-2-(ethylamino)-4-pyridinyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228721
[5-chloro-2-(propylamino)-4-pyridinyl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 114922446
[5-chloro-2-(ethylamino)-4-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114921371
5-chloro-N-cyclopentyl-2-(ethylamino)-N-methylpyridine-4-carboxamide
CID 114922154
[5-chloro-2-(ethylamino)-4-pyridinyl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106588815
[5-chloro-2-(ethylamino)-4-pyridinyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 114922288
[5-chloro-2-(ethylamino)-4-pyridinyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114924753
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(ethylamino)-4-pyridinyl]methanone
CID 105070449
5-chloro-N-cyclohexyl-2-(ethylamino)pyridine-4-carboxamide
CID 114921677
[5-chloro-2-(ethylamino)-4-pyridinyl]-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 114923708
5-chloro-2-(ethylamino)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-4-carboxamide
CID 114924010

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone (CID 114923871) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone is CCNc1cc(C(=O)N2CCCC3CCCC32)c(Cl)cn1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone?
The InChIKey is VWJYGOLRQJUAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-2-18-15-9-12(13(17)10-19-15)16(21)20-8-4-6-11-5-3-7-14(11)20/h9-11,14H,2-8H2,1H3,(H,18,19).
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone has a molecular weight of 307.82 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[5-chloro-2-(ethylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 114923871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).