(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H30N2O2 — CID 56902353

IUPAC(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCC/C=C/CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C17H30N2O2/c1-2-3-4-5-10-18-12-9-16-15(14-18)7-8-17(21)19(16)11-6-13-20/h4-5,15-16,20H,2-3,6-14H2,1H3/b5-4+/t15-,16+/m0/s1
InChIKeyISDNMQWUXKGFPF-CGFBPQRUSA-N
MW294.44 g/mol
LogP2.04
Rot. Bonds7

About (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56902353) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56902353
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCC/C=C/CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C17H30N2O2/c1-2-3-4-5-10-18-12-9-16-15(14-18)7-8-17(21)19(16)11-6-13-20/h4-5,15-16,20H,2-3,6-14H2,1H3/b5-4+/t15-,16+/m0/s1
InChIKeyISDNMQWUXKGFPF-CGFBPQRUSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56902353) is (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCC/C=C/CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1.
What is the InChIKey of (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ISDNMQWUXKGFPF-CGFBPQRUSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-2-3-4-5-10-18-12-9-16-15(14-18)7-8-17(21)19(16)11-6-13-20/h4-5,15-16,20H,2-3,6-14H2,1H3/b5-4+/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 294.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56902353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).