bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium

C50H72N7O7+ — CID 90376409

IUPACbis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium
SMILESCOc1cccc2c(C(=O)N3CCN(CCCO[N+](=O)OCCCN4CCN(C(=O)c5cn(CC6CCCCC6)c6c(OC)cccc56)CC4C)C(C)C3)cn(CC3CCCCC3)c12
InChIInChI=1S/C50H72N7O7/c1-37-31-53(49(58)43-35-55(33-39-15-7-5-8-16-39)47-41(43)19-11-21-45(47)61-3)27-25-51(37)23-13-29-63-57(60)64-30-14-24-52-26-28-54(32-38(52)2)50(59)44-36-56(34-40-17-9-6-10-18-40)48-42(44)20-12-22-46(48)62-4/h11-12,19-22,35-40H,5-10,13-18,23-34H2,1-4H3/q+1
InChIKeyJQEFOPBLRSPEIK-UHFFFAOYSA-N
MW883.17 g/mol
LogP8.19
Rot. Bonds18

About bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium

bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium (PubChem CID 90376409) has the molecular formula C50H72N7O7+ and a molecular weight of 883.17 g/mol. Its IUPAC name is bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium.

Molecular Properties

Compound Namebis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium
PubChem CID90376409
Molecular FormulaC50H72N7O7+
Molecular Weight883.17 g/mol
Exact Mass882.55
IUPAC Namebis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium
SMILESCOc1cccc2c(C(=O)N3CCN(CCCO[N+](=O)OCCCN4CCN(C(=O)c5cn(CC6CCCCC6)c6c(OC)cccc56)CC4C)C(C)C3)cn(CC3CCCCC3)c12
InChIInChI=1S/C50H72N7O7/c1-37-31-53(49(58)43-35-55(33-39-15-7-5-8-16-39)47-41(43)19-11-21-45(47)61-3)27-25-51(37)23-13-29-63-57(60)64-30-14-24-52-26-28-54(32-38(52)2)50(59)44-36-56(34-40-17-9-6-10-18-40)48-42(44)20-12-22-46(48)62-4/h11-12,19-22,35-40H,5-10,13-18,23-34H2,1-4H3/q+1
InChIKeyJQEFOPBLRSPEIK-UHFFFAOYSA-N
XLogP8.19
TPSA113.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.17
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium?
The IUPAC name of bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium (CID 90376409) is bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium.
What is the SMILES notation for bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium?
The canonical SMILES for bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium is COc1cccc2c(C(=O)N3CCN(CCCO[N+](=O)OCCCN4CCN(C(=O)c5cn(CC6CCCCC6)c6c(OC)cccc56)CC4C)C(C)C3)cn(CC3CCCCC3)c12.
What is the InChIKey of bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium?
The InChIKey is JQEFOPBLRSPEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N7O7/c1-37-31-53(49(58)43-35-55(33-39-15-7-5-8-16-39)47-41(43)19-11-21-45(47)61-3)27-25-51(37)23-13-29-63-57(60)64-30-14-24-52-26-28-54(32-38(52)2)50(59)44-36-56(34-40-17-9-6-10-18-40)48-42(44)20-12-22-46(48)62-4/h11-12,19-22,35-40H,5-10,13-18,23-34H2,1-4H3/q+1.
What are the key properties of bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium?
bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium has a molecular weight of 883.17 g/mol, XLogP of 8.19, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[1-(cyclohexylmethyl)-7-methoxyindole-3-carbonyl]-2-methylpiperazin-1-yl]propoxy]-oxoazanium is sourced from PubChem (CID 90376409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).