(4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

C21H26N2O2 — CID 135096331

IUPAC(4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCc1ccc(-c2ccc(CN(C)[C@H]3C[C@H]4CNC(=O)C[C@H]4C3)cc2)o1
InChIInChI=1S/C21H26N2O2/c1-14-3-8-20(25-14)16-6-4-15(5-7-16)13-23(2)19-9-17-11-21(24)22-12-18(17)10-19/h3-8,17-19H,9-13H2,1-2H3,(H,22,24)/t17-,18+,19-/m1/s1
InChIKeyNGKGVIHQTAKUCA-CEXWTWQISA-N
MW338.45 g/mol
LogP3.60
Rot. Bonds4

About (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

(4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (PubChem CID 135096331) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
PubChem CID135096331
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCc1ccc(-c2ccc(CN(C)[C@H]3C[C@H]4CNC(=O)C[C@H]4C3)cc2)o1
InChIInChI=1S/C21H26N2O2/c1-14-3-8-20(25-14)16-6-4-15(5-7-16)13-23(2)19-9-17-11-21(24)22-12-18(17)10-19/h3-8,17-19H,9-13H2,1-2H3,(H,22,24)/t17-,18+,19-/m1/s1
InChIKeyNGKGVIHQTAKUCA-CEXWTWQISA-N
XLogP3.60
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (CID 135096331) is (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is Cc1ccc(-c2ccc(CN(C)[C@H]3C[C@H]4CNC(=O)C[C@H]4C3)cc2)o1.
What is the InChIKey of (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The InChIKey is NGKGVIHQTAKUCA-CEXWTWQISA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14-3-8-20(25-14)16-6-4-15(5-7-16)13-23(2)19-9-17-11-21(24)22-12-18(17)10-19/h3-8,17-19H,9-13H2,1-2H3,(H,22,24)/t17-,18+,19-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one has a molecular weight of 338.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[methyl-[[4-(5-methylfuran-2-yl)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 135096331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).