(4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

C17H23N3O2 — CID 91925274

IUPAC(4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCN1C(=O)CC[C@]2(C(=O)NCc3ccccn3)CCCC[C@@H]12
InChIInChI=1S/C17H23N3O2/c1-20-14-7-2-4-9-17(14,10-8-15(20)21)16(22)19-12-13-6-3-5-11-18-13/h3,5-6,11,14H,2,4,7-10,12H2,1H3,(H,19,22)/t14-,17-/m1/s1
InChIKeyMBVPTOHMSIDJEP-RHSMWYFYSA-N
MW301.39 g/mol
LogP1.88
Rot. Bonds3

About (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide

(4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925274) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
PubChem CID91925274
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide
SMILESCN1C(=O)CC[C@]2(C(=O)NCc3ccccn3)CCCC[C@@H]12
InChIInChI=1S/C17H23N3O2/c1-20-14-7-2-4-9-17(14,10-8-15(20)21)16(22)19-12-13-6-3-5-11-18-13/h3,5-6,11,14H,2,4,7-10,12H2,1H3,(H,19,22)/t14-,17-/m1/s1
InChIKeyMBVPTOHMSIDJEP-RHSMWYFYSA-N
XLogP1.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide (CID 91925274) is (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is CN1C(=O)CC[C@]2(C(=O)NCc3ccccn3)CCCC[C@@H]12.
What is the InChIKey of (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
The InChIKey is MBVPTOHMSIDJEP-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-20-14-7-2-4-9-17(14,10-8-15(20)21)16(22)19-12-13-6-3-5-11-18-13/h3,5-6,11,14H,2,4,7-10,12H2,1H3,(H,19,22)/t14-,17-/m1/s1.
What are the key properties of (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide?
(4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).