5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one

C38H44N8O2 — CID 59097898

IUPAC5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one
SMILES[H]/N=c1\cc2c(nn1CCCCC(=O)N1CCN(C(=O)CCCCn3nc4c(c/c3=N\[H])CCc3ccccc3-4)CC1)-c1ccccc1CC2
InChIInChI=1S/C38H44N8O2/c39-33-25-29-17-15-27-9-1-3-11-31(27)37(29)41-45(33)19-7-5-13-35(47)43-21-23-44(24-22-43)36(48)14-6-8-20-46-34(40)26-30-18-16-28-10-2-4-12-32(28)38(30)42-46/h1-4,9-12,25-26,39-40H,5-8,13-24H2/b39-33+,40-34+
InChIKeyASCAOANQCCQLDS-CFTRLRGZSA-N
MW644.82 g/mol
LogP4.28
Rot. Bonds10

About 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one

5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one (PubChem CID 59097898) has the molecular formula C38H44N8O2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one
PubChem CID59097898
Molecular FormulaC38H44N8O2
Molecular Weight644.82 g/mol
Exact Mass644.36
IUPAC Name5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one
SMILES[H]/N=c1\cc2c(nn1CCCCC(=O)N1CCN(C(=O)CCCCn3nc4c(c/c3=N\[H])CCc3ccccc3-4)CC1)-c1ccccc1CC2
InChIInChI=1S/C38H44N8O2/c39-33-25-29-17-15-27-9-1-3-11-31(27)37(29)41-45(33)19-7-5-13-35(47)43-21-23-44(24-22-43)36(48)14-6-8-20-46-34(40)26-30-18-16-28-10-2-4-12-32(28)38(30)42-46/h1-4,9-12,25-26,39-40H,5-8,13-24H2/b39-33+,40-34+
InChIKeyASCAOANQCCQLDS-CFTRLRGZSA-N
XLogP4.28
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one (CID 59097898) is 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one is [H]/N=c1\cc2c(nn1CCCCC(=O)N1CCN(C(=O)CCCCn3nc4c(c/c3=N\[H])CCc3ccccc3-4)CC1)-c1ccccc1CC2.
What is the InChIKey of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one?
The InChIKey is ASCAOANQCCQLDS-CFTRLRGZSA-N. The full InChI is InChI=1S/C38H44N8O2/c39-33-25-29-17-15-27-9-1-3-11-31(27)37(29)41-45(33)19-7-5-13-35(47)43-21-23-44(24-22-43)36(48)14-6-8-20-46-34(40)26-30-18-16-28-10-2-4-12-32(28)38(30)42-46/h1-4,9-12,25-26,39-40H,5-8,13-24H2/b39-33+,40-34+.
What are the key properties of 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one?
5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one has a molecular weight of 644.82 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 59097898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).