1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol

C20H29N3O2 — CID 118278340

About 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol

1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 118278340) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
• PubChem CID: 118278340
• Molecular Formula: C20H29N3O2
• Molecular Weight: 343.47 g/mol
• Exact Mass: 343.23
• IUPAC Name: 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
• SMILES: CC1=C2C(=C3C=CC=CC3N(C)C2OCC(O)CNC(C)C)C=CN1
• InChI: InChI=1S/C20H29N3O2/c1-13(2)22-11-15(24)12-25-20-19-14(3)21-10-9-17(19)16-7-5-6-8-18(16)23(20)4/h5-10,13,15,18,20-22,24H,11-12H2,1-4H3
• InChIKey: KOUGHCWMFXOAIO-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 56.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.47
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol?

The IUPAC name of 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol (CID 118278340) is 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol.

What is the SMILES notation for 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol?

The canonical SMILES for 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol is CC1=C2C(=C3C=CC=CC3N(C)C2OCC(O)CNC(C)C)C=CN1.

What is the InChIKey of 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol?

The InChIKey is KOUGHCWMFXOAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(2)22-11-15(24)12-25-20-19-14(3)21-10-9-17(19)16-7-5-6-8-18(16)23(20)4/h5-10,13,15,18,20-22,24H,11-12H2,1-4H3.

What are the key properties of 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol?

1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,6-dimethyl-5,6a-dihydro-3H-benzo[c][2,7]naphthyridin-5-yl)oxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 118278340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).