6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C46H56N4O6 — CID 25149265

IUPAC6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
InChIInChI=1S/C46H56N4O6/c1-5-47(31-33-19-11-13-21-39(33)55-3)27-15-7-9-17-29-49-43(51)35-23-25-37-42-38(26-24-36(41(35)42)44(49)52)46(54)50(45(37)53)30-18-10-8-16-28-48(6-2)32-34-20-12-14-22-40(34)56-4/h11-14,19-26H,5-10,15-18,27-32H2,1-4H3
InChIKeyLMHQZKRKCUDJFH-UHFFFAOYSA-N
MW760.98 g/mol
LogP8.21
Rot. Bonds22

About 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 25149265) has the molecular formula C46H56N4O6 and a molecular weight of 760.98 g/mol. Its IUPAC name is 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID25149265
Molecular FormulaC46H56N4O6
Molecular Weight760.98 g/mol
Exact Mass760.42
IUPAC Name6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
InChIInChI=1S/C46H56N4O6/c1-5-47(31-33-19-11-13-21-39(33)55-3)27-15-7-9-17-29-49-43(51)35-23-25-37-42-38(26-24-36(41(35)42)44(49)52)46(54)50(45(37)53)30-18-10-8-16-28-48(6-2)32-34-20-12-14-22-40(34)56-4/h11-14,19-26H,5-10,15-18,27-32H2,1-4H3
InChIKeyLMHQZKRKCUDJFH-UHFFFAOYSA-N
XLogP8.21
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 25149265) is 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC.
What is the InChIKey of 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is LMHQZKRKCUDJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O6/c1-5-47(31-33-19-11-13-21-39(33)55-3)27-15-7-9-17-29-49-43(51)35-23-25-37-42-38(26-24-36(41(35)42)44(49)52)46(54)50(45(37)53)30-18-10-8-16-28-48(6-2)32-34-20-12-14-22-40(34)56-4/h11-14,19-26H,5-10,15-18,27-32H2,1-4H3.
What are the key properties of 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 760.98 g/mol, XLogP of 8.21, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 25149265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).