1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone

C19H32N2O4 — CID 110156529

IUPAC1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)CC3(O)CCCCC3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C19H32N2O4/c1-14(23)21-16-6-9-20(12-15(16)10-18(21,2)13-22)17(24)11-19(25)7-4-3-5-8-19/h15-16,22,25H,3-13H2,1-2H3/t15-,16-,18+/m0/s1
InChIKeyXBKQQMMNRIMLSL-XYJFISCASA-N
MW352.48 g/mol
LogP1.29
Rot. Bonds3

About 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone

1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone (PubChem CID 110156529) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone
PubChem CID110156529
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone
SMILESCC(=O)N1[C@H]2CCN(C(=O)CC3(O)CCCCC3)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C19H32N2O4/c1-14(23)21-16-6-9-20(12-15(16)10-18(21,2)13-22)17(24)11-19(25)7-4-3-5-8-19/h15-16,22,25H,3-13H2,1-2H3/t15-,16-,18+/m0/s1
InChIKeyXBKQQMMNRIMLSL-XYJFISCASA-N
XLogP1.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone (CID 110156529) is 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone is CC(=O)N1[C@H]2CCN(C(=O)CC3(O)CCCCC3)C[C@@H]2C[C@]1(C)CO.
What is the InChIKey of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone?
The InChIKey is XBKQQMMNRIMLSL-XYJFISCASA-N. The full InChI is InChI=1S/C19H32N2O4/c1-14(23)21-16-6-9-20(12-15(16)10-18(21,2)13-22)17(24)11-19(25)7-4-3-5-8-19/h15-16,22,25H,3-13H2,1-2H3/t15-,16-,18+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone?
1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone has a molecular weight of 352.48 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-1-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(1-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 110156529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).