(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H31N3O2 — CID 56884066

IUPAC(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CC3=CCCCC3)CC[C@H]21
InChIInChI=1S/C19H31N3O2/c20-10-4-11-22-17-9-12-21(14-16(17)7-8-18(22)23)19(24)13-15-5-2-1-3-6-15/h5,16-17H,1-4,6-14,20H2/t16-,17+/m0/s1
InChIKeyZRFOCNRCACNDTR-DLBZAZTESA-N
MW333.48 g/mol
LogP2.07
Rot. Bonds5

About (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56884066) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56884066
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESNCCCN1C(=O)CC[C@H]2CN(C(=O)CC3=CCCCC3)CC[C@H]21
InChIInChI=1S/C19H31N3O2/c20-10-4-11-22-17-9-12-21(14-16(17)7-8-18(22)23)19(24)13-15-5-2-1-3-6-15/h5,16-17H,1-4,6-14,20H2/t16-,17+/m0/s1
InChIKeyZRFOCNRCACNDTR-DLBZAZTESA-N
XLogP2.07
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56884066) is (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is NCCCN1C(=O)CC[C@H]2CN(C(=O)CC3=CCCCC3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is ZRFOCNRCACNDTR-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31N3O2/c20-10-4-11-22-17-9-12-21(14-16(17)7-8-18(22)23)19(24)13-15-5-2-1-3-6-15/h5,16-17H,1-4,6-14,20H2/t16-,17+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 333.48 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-aminopropyl)-6-[2-(cyclohexen-1-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56884066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).