N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide

C24H27N3O8 — CID 163748612

About N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide

N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide (PubChem CID 163748612) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide
• PubChem CID: 163748612
• Molecular Formula: C24H27N3O8
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide
• SMILES: CN(C)Cc1cccc(C(=O)NC2C3c4cc5c(c(O)c4C(=O)N[C@H]3[C@H](O)[C@H](O)[C@H]2O)OCO5)c1
• InChI: InChI=1S/C24H27N3O8/c1-27(2)8-10-4-3-5-11(6-10)23(32)25-16-14-12-7-13-22(35-9-34-13)18(28)15(12)24(33)26-17(14)20(30)21(31)19(16)29/h3-7,14,16-17,19-21,28-31H,8-9H2,1-2H3,(H,25,32)(H,26,33)/t14?,16?,17-,19+,20+,21-/m1/s1
• InChIKey: LOBGSAQNECRYSC-FBQDLXPNSA-N
• XLogP: -0.73
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide?

The IUPAC name of N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide (CID 163748612) is N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide.

What is the SMILES notation for N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide?

The canonical SMILES for N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide is CN(C)Cc1cccc(C(=O)NC2C3c4cc5c(c(O)c4C(=O)N[C@H]3[C@H](O)[C@H](O)[C@H]2O)OCO5)c1.

What is the InChIKey of N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide?

The InChIKey is LOBGSAQNECRYSC-FBQDLXPNSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-27(2)8-10-4-3-5-11(6-10)23(32)25-16-14-12-7-13-22(35-9-34-13)18(28)15(12)24(33)26-17(14)20(30)21(31)19(16)29/h3-7,14,16-17,19-21,28-31H,8-9H2,1-2H3,(H,25,32)(H,26,33)/t14?,16?,17-,19+,20+,21-/m1/s1.

What are the key properties of N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide?

N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide has a molecular weight of 485.49 g/mol, XLogP of -0.73, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-3-[(dimethylamino)methyl]benzamide is sourced from PubChem (CID 163748612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).