[(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

C21H35N3O2 — CID 133114162

IUPAC[(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCCN1CC[C@@H]2N(C(=O)c3cc(C)n(CC)c3C)CCC[C@@]2(CO)C1
InChIInChI=1S/C21H35N3O2/c1-5-10-22-12-8-19-21(14-22,15-25)9-7-11-24(19)20(26)18-13-16(3)23(6-2)17(18)4/h13,19,25H,5-12,14-15H2,1-4H3/t19-,21-/m0/s1
InChIKeyYUSNOOLEDBMCEY-FPOVZHCZSA-N
MW361.53 g/mol
LogP2.82
Rot. Bonds5

About [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

[(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (PubChem CID 133114162) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
PubChem CID133114162
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name[(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCCN1CC[C@@H]2N(C(=O)c3cc(C)n(CC)c3C)CCC[C@@]2(CO)C1
InChIInChI=1S/C21H35N3O2/c1-5-10-22-12-8-19-21(14-22,15-25)9-7-11-24(19)20(26)18-13-16(3)23(6-2)17(18)4/h13,19,25H,5-12,14-15H2,1-4H3/t19-,21-/m0/s1
InChIKeyYUSNOOLEDBMCEY-FPOVZHCZSA-N
XLogP2.82
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (CID 133114162) is [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is CCCN1CC[C@@H]2N(C(=O)c3cc(C)n(CC)c3C)CCC[C@@]2(CO)C1.
What is the InChIKey of [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The InChIKey is YUSNOOLEDBMCEY-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-5-10-22-12-8-19-21(14-22,15-25)9-7-11-24(19)20(26)18-13-16(3)23(6-2)17(18)4/h13,19,25H,5-12,14-15H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
[(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone has a molecular weight of 361.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-(hydroxymethyl)-6-propyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 133114162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).