(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

C16H24N4O2 — CID 163318648

IUPAC(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCCOc1ccnc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)n1
InChIInChI=1S/C16H24N4O2/c1-4-22-14-5-6-17-16(18-14)20(3)13-7-11-9-15(21)19(2)10-12(11)8-13/h5-6,11-13H,4,7-10H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyZLUNUWQDRLTGHC-XQQFMLRXSA-N
MW304.39 g/mol
LogP1.57
Rot. Bonds4

About (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 163318648) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID163318648
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCCOc1ccnc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)n1
InChIInChI=1S/C16H24N4O2/c1-4-22-14-5-6-17-16(18-14)20(3)13-7-11-9-15(21)19(2)10-12(11)8-13/h5-6,11-13H,4,7-10H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyZLUNUWQDRLTGHC-XQQFMLRXSA-N
XLogP1.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 163318648) is (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is CCOc1ccnc(N(C)[C@H]2C[C@H]3CC(=O)N(C)C[C@H]3C2)n1.
What is the InChIKey of (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is ZLUNUWQDRLTGHC-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-4-22-14-5-6-17-16(18-14)20(3)13-7-11-9-15(21)19(2)10-12(11)8-13/h5-6,11-13H,4,7-10H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 304.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-[(4-ethoxypyrimidin-2-yl)-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 163318648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).