[(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate

C20H29N3O4 — CID 163188467

IUPAC[(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
SMILESO=C1CCC[C@H]([C@@H]2C[C@@H](CO)[C@@H]3C[C@H](OC(=O)c4ccc[nH]4)CCN3C2)N1
InChIInChI=1S/C20H29N3O4/c24-12-14-9-13(16-3-1-5-19(25)22-16)11-23-8-6-15(10-18(14)23)27-20(26)17-4-2-7-21-17/h2,4,7,13-16,18,21,24H,1,3,5-6,8-12H2,(H,22,25)/t13-,14+,15-,16-,18+/m1/s1
InChIKeyNNVWKIHRHLCZEU-DXWTWGPWSA-N
MW375.47 g/mol
LogP1.30
Rot. Bonds4

About [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate

[(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 163188467) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID163188467
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate
SMILESO=C1CCC[C@H]([C@@H]2C[C@@H](CO)[C@@H]3C[C@H](OC(=O)c4ccc[nH]4)CCN3C2)N1
InChIInChI=1S/C20H29N3O4/c24-12-14-9-13(16-3-1-5-19(25)22-16)11-23-8-6-15(10-18(14)23)27-20(26)17-4-2-7-21-17/h2,4,7,13-16,18,21,24H,1,3,5-6,8-12H2,(H,22,25)/t13-,14+,15-,16-,18+/m1/s1
InChIKeyNNVWKIHRHLCZEU-DXWTWGPWSA-N
XLogP1.30
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate (CID 163188467) is [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate is O=C1CCC[C@H]([C@@H]2C[C@@H](CO)[C@@H]3C[C@H](OC(=O)c4ccc[nH]4)CCN3C2)N1.
What is the InChIKey of [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is NNVWKIHRHLCZEU-DXWTWGPWSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-12-14-9-13(16-3-1-5-19(25)22-16)11-23-8-6-15(10-18(14)23)27-20(26)17-4-2-7-21-17/h2,4,7,13-16,18,21,24H,1,3,5-6,8-12H2,(H,22,25)/t13-,14+,15-,16-,18+/m1/s1.
What are the key properties of [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate?
[(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R,9R,9aS)-9-(hydroxymethyl)-7-[(2R)-6-oxopiperidin-2-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163188467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).