(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

C18H25N3O2 — CID 96997650

IUPAC(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc1
InChIInChI=1S/C18H25N3O2/c1-13(22)14-5-7-16(8-6-14)19-18(23)21-10-3-4-15-12-20(2)11-9-17(15)21/h5-8,15,17H,3-4,9-12H2,1-2H3,(H,19,23)/t15-,17+/m1/s1
InChIKeyYPRXFFKUTZWTDP-WBVHZDCISA-N
MW315.42 g/mol
LogP2.84
Rot. Bonds2

About (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide

(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (PubChem CID 96997650) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
PubChem CID96997650
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc1
InChIInChI=1S/C18H25N3O2/c1-13(22)14-5-7-16(8-6-14)19-18(23)21-10-3-4-15-12-20(2)11-9-17(15)21/h5-8,15,17H,3-4,9-12H2,1-2H3,(H,19,23)/t15-,17+/m1/s1
InChIKeyYPRXFFKUTZWTDP-WBVHZDCISA-N
XLogP2.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The IUPAC name of (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide (CID 96997650) is (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The canonical SMILES for (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCC[C@@H]3CN(C)CC[C@@H]32)cc1.
What is the InChIKey of (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
The InChIKey is YPRXFFKUTZWTDP-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(22)14-5-7-16(8-6-14)19-18(23)21-10-3-4-15-12-20(2)11-9-17(15)21/h5-8,15,17H,3-4,9-12H2,1-2H3,(H,19,23)/t15-,17+/m1/s1.
What are the key properties of (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide?
(4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(4-acetylphenyl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide is sourced from PubChem (CID 96997650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).