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

C37H43N5O8 — CID 54348150

IUPAC6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN(C)CC(C)(C)NCC(O)COc2cccc3c2[nH]c2ccccc23)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C37H43N5O8/c1-6-49-36(46)33-29(39-22(2)31(35(44)45)32(33)23-11-9-12-24(17-23)42(47)48)19-41(5)21-37(3,4)38-18-25(43)20-50-30-16-10-14-27-26-13-7-8-15-28(26)40-34(27)30/h7-17,25,31-32,38,40,43H,6,18-21H2,1-5H3,(H,44,45)
InChIKeyUDTMIKVRSJZMRM-UHFFFAOYSA-N
MW685.78 g/mol
LogP5.05
Rot. Bonds15

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

6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54348150) has the molecular formula C37H43N5O8 and a molecular weight of 685.78 g/mol. Its IUPAC name is 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54348150
Molecular FormulaC37H43N5O8
Molecular Weight685.78 g/mol
Exact Mass685.31
IUPAC Name6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(CN(C)CC(C)(C)NCC(O)COc2cccc3c2[nH]c2ccccc23)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C37H43N5O8/c1-6-49-36(46)33-29(39-22(2)31(35(44)45)32(33)23-11-9-12-24(17-23)42(47)48)19-41(5)21-37(3,4)38-18-25(43)20-50-30-16-10-14-27-26-13-7-8-15-28(26)40-34(27)30/h7-17,25,31-32,38,40,43H,6,18-21H2,1-5H3,(H,44,45)
InChIKeyUDTMIKVRSJZMRM-UHFFFAOYSA-N
XLogP5.05
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid (CID 54348150) is 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(CN(C)CC(C)(C)NCC(O)COc2cccc3c2[nH]c2ccccc23)N=C(C)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is UDTMIKVRSJZMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O8/c1-6-49-36(46)33-29(39-22(2)31(35(44)45)32(33)23-11-9-12-24(17-23)42(47)48)19-41(5)21-37(3,4)38-18-25(43)20-50-30-16-10-14-27-26-13-7-8-15-28(26)40-34(27)30/h7-17,25,31-32,38,40,43H,6,18-21H2,1-5H3,(H,44,45).
What are the key properties of 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid?
6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 685.78 g/mol, XLogP of 5.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-[[3-(9H-carbazol-1-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]-methylamino]methyl]-5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54348150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).