(4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H26N4O3 — CID 70718619

IUPAC(4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(23)20-8-6-15-13(12-20)4-5-16(22)21(15)7-3-9-24-2/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyQHAGBKXZQHZMHJ-DZGCQCFKSA-N
MW334.42 g/mol
LogP0.91
Rot. Bonds5

About (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70718619) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70718619
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)c3cnn(C)c3)CC[C@H]21
InChIInChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(23)20-8-6-15-13(12-20)4-5-16(22)21(15)7-3-9-24-2/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1
InChIKeyQHAGBKXZQHZMHJ-DZGCQCFKSA-N
XLogP0.91
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70718619) is (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)c3cnn(C)c3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is QHAGBKXZQHZMHJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-19-11-14(10-18-19)17(23)20-8-6-15-13(12-20)4-5-16(22)21(15)7-3-9-24-2/h10-11,13,15H,3-9,12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methoxypropyl)-6-(1-methylpyrazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70718619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).