[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine

C48H56N8O2+2 — CID 15156585

IUPAC[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine
SMILESCOc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
InChIInChI=1S/C48H54N8O2/c1-57-37-3-5-43-39(25-37)45-41-29-55(17-11-33(41)23-35(27-49)47(45)51-43)21-19-53-13-7-31(8-14-53)32-9-15-54(16-10-32)20-22-56-18-12-34-24-36(28-50)48-46(42(34)30-56)40-26-38(58-2)4-6-44(40)52-48/h3-6,11-12,17-18,23-26,29-32H,7-10,13-16,19-22,27-28,49-50H2,1-2H3/p+2
InChIKeyJUWLRLLRDIKKFA-UHFFFAOYSA-P
MW777.03 g/mol
LogP6.90
Rot. Bonds11

About [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine

[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine (PubChem CID 15156585) has the molecular formula C48H56N8O2+2 and a molecular weight of 777.03 g/mol. Its IUPAC name is [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine.

Molecular Properties

Compound Name[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine
PubChem CID15156585
Molecular FormulaC48H56N8O2+2
Molecular Weight777.03 g/mol
Exact Mass776.45
IUPAC Name[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine
SMILESCOc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1
InChIInChI=1S/C48H54N8O2/c1-57-37-3-5-43-39(25-37)45-41-29-55(17-11-33(41)23-35(27-49)47(45)51-43)21-19-53-13-7-31(8-14-53)32-9-15-54(16-10-32)20-22-56-18-12-34-24-36(28-50)48-46(42(34)30-56)40-26-38(58-2)4-6-44(40)52-48/h3-6,11-12,17-18,23-26,29-32H,7-10,13-16,19-22,27-28,49-50H2,1-2H3/p+2
InChIKeyJUWLRLLRDIKKFA-UHFFFAOYSA-P
XLogP6.90
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine?
The IUPAC name of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine (CID 15156585) is [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine.
What is the SMILES notation for [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine?
The canonical SMILES for [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine is COc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.
What is the InChIKey of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine?
The InChIKey is JUWLRLLRDIKKFA-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H54N8O2/c1-57-37-3-5-43-39(25-37)45-41-29-55(17-11-33(41)23-35(27-49)47(45)51-43)21-19-53-13-7-31(8-14-53)32-9-15-54(16-10-32)20-22-56-18-12-34-24-36(28-50)48-46(42(34)30-56)40-26-38(58-2)4-6-44(40)52-48/h3-6,11-12,17-18,23-26,29-32H,7-10,13-16,19-22,27-28,49-50H2,1-2H3/p+2.
What are the key properties of [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine?
[2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine has a molecular weight of 777.03 g/mol, XLogP of 6.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[1-[2-[6-(aminomethyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-yl]methanamine is sourced from PubChem (CID 15156585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).