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

C17H28N2O3 — CID 56895605

IUPAC(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)C=C(C)C)CC[C@H]21
InChIInChI=1S/C17H28N2O3/c1-13(2)11-17(21)18-9-7-15-14(12-18)5-6-16(20)19(15)8-4-10-22-3/h11,14-15H,4-10,12H2,1-3H3/t14-,15+/m0/s1
InChIKeyMKEUATWBUISNIG-LSDHHAIUSA-N
MW308.42 g/mol
LogP1.83
Rot. Bonds5

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

(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56895605) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56895605
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCOCCCN1C(=O)CC[C@H]2CN(C(=O)C=C(C)C)CC[C@H]21
InChIInChI=1S/C17H28N2O3/c1-13(2)11-17(21)18-9-7-15-14(12-18)5-6-16(20)19(15)8-4-10-22-3/h11,14-15H,4-10,12H2,1-3H3/t14-,15+/m0/s1
InChIKeyMKEUATWBUISNIG-LSDHHAIUSA-N
XLogP1.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56895605) is (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-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-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is COCCCN1C(=O)CC[C@H]2CN(C(=O)C=C(C)C)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is MKEUATWBUISNIG-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13(2)11-17(21)18-9-7-15-14(12-18)5-6-16(20)19(15)8-4-10-22-3/h11,14-15H,4-10,12H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 308.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-methoxypropyl)-6-(3-methylbut-2-enoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56895605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).