(4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

C22H31N3O4 — CID 163318192

IUPAC(4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C22H31N3O4/c1-24(19-10-17-12-21(26)23-13-18(17)11-19)14-16-2-4-20(5-3-16)29-15-22(27)25-6-8-28-9-7-25/h2-5,17-19H,6-15H2,1H3,(H,23,26)/t17-,18+,19-/m0/s1
InChIKeyBOKIVLKDOSLVKQ-OTWHNJEPSA-N
MW401.51 g/mol
LogP1.27
Rot. Bonds6

About (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

(4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (PubChem CID 163318192) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
PubChem CID163318192
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC(=O)NC[C@H]2C1
InChIInChI=1S/C22H31N3O4/c1-24(19-10-17-12-21(26)23-13-18(17)11-19)14-16-2-4-20(5-3-16)29-15-22(27)25-6-8-28-9-7-25/h2-5,17-19H,6-15H2,1H3,(H,23,26)/t17-,18+,19-/m0/s1
InChIKeyBOKIVLKDOSLVKQ-OTWHNJEPSA-N
XLogP1.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)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 (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (CID 163318192) is (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is CN(Cc1ccc(OCC(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC(=O)NC[C@H]2C1.
What is the InChIKey of (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The InChIKey is BOKIVLKDOSLVKQ-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-24(19-10-17-12-21(26)23-13-18(17)11-19)14-16-2-4-20(5-3-16)29-15-22(27)25-6-8-28-9-7-25/h2-5,17-19H,6-15H2,1H3,(H,23,26)/t17-,18+,19-/m0/s1.
What are the key properties of (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
(4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one has a molecular weight of 401.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7aS)-6-[methyl-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 163318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).