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

C41H47N5O2 — CID 142217035

IUPAC1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one
SMILES[H]/N=c1\cc2c(nn1CCCCC(=O)C1CCC(C(=O)CCCCN3N=C4C(=CC3=C)CCc3ccccc34)CC1)-c1ccccc1CC2
InChIInChI=1S/C41H47N5O2/c1-28-26-33-22-16-29-10-2-4-12-35(29)40(33)43-45(28)24-8-6-14-37(47)31-18-20-32(21-19-31)38(48)15-7-9-25-46-39(42)27-34-23-17-30-11-3-5-13-36(30)41(34)44-46/h2-5,10-13,26-27,31-32,42H,1,6-9,14-25H2/b42-39+
InChIKeyDIIYMFDAUFDGTL-VJSBBTEDSA-N
MW641.86 g/mol
LogP7.52
Rot. Bonds12

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

1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one (PubChem CID 142217035) has the molecular formula C41H47N5O2 and a molecular weight of 641.86 g/mol. Its IUPAC name is 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one
PubChem CID142217035
Molecular FormulaC41H47N5O2
Molecular Weight641.86 g/mol
Exact Mass641.37
IUPAC Name1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one
SMILES[H]/N=c1\cc2c(nn1CCCCC(=O)C1CCC(C(=O)CCCCN3N=C4C(=CC3=C)CCc3ccccc34)CC1)-c1ccccc1CC2
InChIInChI=1S/C41H47N5O2/c1-28-26-33-22-16-29-10-2-4-12-35(29)40(33)43-45(28)24-8-6-14-37(47)31-18-20-32(21-19-31)38(48)15-7-9-25-46-39(42)27-34-23-17-30-11-3-5-13-36(30)41(34)44-46/h2-5,10-13,26-27,31-32,42H,1,6-9,14-25H2/b42-39+
InChIKeyDIIYMFDAUFDGTL-VJSBBTEDSA-N
XLogP7.52
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one?
The IUPAC name of 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one (CID 142217035) is 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one.
What is the SMILES notation for 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one?
The canonical SMILES for 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one is [H]/N=c1\cc2c(nn1CCCCC(=O)C1CCC(C(=O)CCCCN3N=C4C(=CC3=C)CCc3ccccc34)CC1)-c1ccccc1CC2.
What is the InChIKey of 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one?
The InChIKey is DIIYMFDAUFDGTL-VJSBBTEDSA-N. The full InChI is InChI=1S/C41H47N5O2/c1-28-26-33-22-16-29-10-2-4-12-35(29)40(33)43-45(28)24-8-6-14-37(47)31-18-20-32(21-19-31)38(48)15-7-9-25-46-39(42)27-34-23-17-30-11-3-5-13-36(30)41(34)44-46/h2-5,10-13,26-27,31-32,42H,1,6-9,14-25H2/b42-39+.
What are the key properties of 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one?
1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one has a molecular weight of 641.86 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)pentanoyl]cyclohexyl]-5-(3-methylidene-5,6-dihydrobenzo[h]cinnolin-2-yl)pentan-1-one is sourced from PubChem (CID 142217035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).