1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone

C15H25N3O3 — CID 155876819

IUPAC1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2O[C@@H](C(=O)N3CCN(C)CC3)CC[C@H]21
InChIInChI=1S/C15H25N3O3/c1-11(19)18-6-5-13-12(18)3-4-14(21-13)15(20)17-9-7-16(2)8-10-17/h12-14H,3-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyYVUONAMOHCJZSI-MGPQQGTHSA-N
MW295.38 g/mol
LogP-0.07
Rot. Bonds1

About 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone

1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone (PubChem CID 155876819) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
PubChem CID155876819
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2O[C@@H](C(=O)N3CCN(C)CC3)CC[C@H]21
InChIInChI=1S/C15H25N3O3/c1-11(19)18-6-5-13-12(18)3-4-14(21-13)15(20)17-9-7-16(2)8-10-17/h12-14H,3-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyYVUONAMOHCJZSI-MGPQQGTHSA-N
XLogP-0.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone with MolForge

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Related Compounds

[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 97380050
[(3aR,5S,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823884
[(3aR,5R,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 97380248
(2R,5S)-5-(4-acetyl-1,4-diazepane-1-carbonyl)oxolane-2-carboxylic acid
CID 102945101
(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium
CID 140738693
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97461204
(1-methylazetidin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 145087552
(3aR,5R,7aR)-1-N,1-N,5-N-trimethyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1,5-dicarboxamide
CID 97461724
[(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 124821562
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The IUPAC name of 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone (CID 155876819) is 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone is CC(=O)N1CC[C@H]2O[C@@H](C(=O)N3CCN(C)CC3)CC[C@H]21.
What is the InChIKey of 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The InChIKey is YVUONAMOHCJZSI-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-11(19)18-6-5-13-12(18)3-4-14(21-13)15(20)17-9-7-16(2)8-10-17/h12-14H,3-10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone has a molecular weight of 295.38 g/mol, XLogP of -0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone is sourced from PubChem (CID 155876819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).