diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C39H47N5O8 — CID 70041069

About diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70041069) has the molecular formula C39H47N5O8 and a molecular weight of 713.83 g/mol. Its IUPAC name is diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70041069
• Molecular Formula: C39H47N5O8
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.34
• IUPAC Name: diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(CN(C)CC(C)(C)NCC(O)COc2cccc3c2[nH]c2ccccc23)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C39H47N5O8/c1-7-50-37(46)33-24(3)41-31(35(38(47)51-8-2)34(33)25-13-11-14-26(19-25)44(48)49)21-43(6)23-39(4,5)40-20-27(45)22-52-32-18-12-16-29-28-15-9-10-17-30(28)42-36(29)32/h9-19,27,34,40-42,45H,7-8,20-23H2,1-6H3
• InChIKey: AVELIKJRPZPUPD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 168.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70041069) is diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CN(C)CC(C)(C)NCC(O)COc2cccc3c2[nH]c2ccccc23)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is AVELIKJRPZPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O8/c1-7-50-37(46)33-24(3)41-31(35(38(47)51-8-2)34(33)25-13-11-14-26(19-25)44(48)49)21-43(6)23-39(4,5)40-20-27(45)22-52-32-18-12-16-29-28-15-9-10-17-30(28)42-36(29)32/h9-19,27,34,40-42,45H,7-8,20-23H2,1-6H3.

What are the key properties of diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 713.83 g/mol, XLogP of 5.31, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70041069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).