1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C18H30N4O2 — CID 56885498

IUPAC1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)n1
InChIInChI=1S/C18H30N4O2/c1-14-11-15(2)22(20-14)9-3-5-17(24)21-10-6-16-18(12-21,13-23)7-4-8-19-16/h11,16,19,23H,3-10,12-13H2,1-2H3/t16-,18-/m1/s1
InChIKeyDWIYBLNESSKUTM-SJLPKXTDSA-N
MW334.46 g/mol
LogP1.24
Rot. Bonds5

About 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 56885498) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID56885498
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)n1
InChIInChI=1S/C18H30N4O2/c1-14-11-15(2)22(20-14)9-3-5-17(24)21-10-6-16-18(12-21,13-23)7-4-8-19-16/h11,16,19,23H,3-10,12-13H2,1-2H3/t16-,18-/m1/s1
InChIKeyDWIYBLNESSKUTM-SJLPKXTDSA-N
XLogP1.24
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 56885498) is 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CC[C@H]3NCCC[C@]3(CO)C2)n1.
What is the InChIKey of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is DWIYBLNESSKUTM-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-14-11-15(2)22(20-14)9-3-5-17(24)21-10-6-16-18(12-21,13-23)7-4-8-19-16/h11,16,19,23H,3-10,12-13H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 56885498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).