11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide

C33H38N6O — CID 10369873

IUPAC11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide
SMILES[H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)Nc1ccc(-c3ccccc3)nn1)-c1ccccc1CC2
InChIInChI=1S/C33H38N6O/c34-30-24-27-20-19-25-14-11-12-17-28(25)33(27)38-39(30)23-13-6-4-2-1-3-5-10-18-32(40)35-31-22-21-29(36-37-31)26-15-8-7-9-16-26/h7-9,11-12,14-17,21-22,24,34H,1-6,10,13,18-20,23H2,(H,35,37,40)/b34-30+
InChIKeyFLCBFAJEDBMOOP-VBMGMRCRSA-N
MW534.71 g/mol
LogP6.73
Rot. Bonds13

About 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide

11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide (PubChem CID 10369873) has the molecular formula C33H38N6O and a molecular weight of 534.71 g/mol. Its IUPAC name is 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide.

Molecular Properties

Compound Name11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide
PubChem CID10369873
Molecular FormulaC33H38N6O
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide
SMILES[H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)Nc1ccc(-c3ccccc3)nn1)-c1ccccc1CC2
InChIInChI=1S/C33H38N6O/c34-30-24-27-20-19-25-14-11-12-17-28(25)33(27)38-39(30)23-13-6-4-2-1-3-5-10-18-32(40)35-31-22-21-29(36-37-31)26-15-8-7-9-16-26/h7-9,11-12,14-17,21-22,24,34H,1-6,10,13,18-20,23H2,(H,35,37,40)/b34-30+
InChIKeyFLCBFAJEDBMOOP-VBMGMRCRSA-N
XLogP6.73
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide?
The IUPAC name of 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide (CID 10369873) is 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide.
What is the SMILES notation for 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide?
The canonical SMILES for 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide is [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)Nc1ccc(-c3ccccc3)nn1)-c1ccccc1CC2.
What is the InChIKey of 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide?
The InChIKey is FLCBFAJEDBMOOP-VBMGMRCRSA-N. The full InChI is InChI=1S/C33H38N6O/c34-30-24-27-20-19-25-14-11-12-17-28(25)33(27)38-39(30)23-13-6-4-2-1-3-5-10-18-32(40)35-31-22-21-29(36-37-31)26-15-8-7-9-16-26/h7-9,11-12,14-17,21-22,24,34H,1-6,10,13,18-20,23H2,(H,35,37,40)/b34-30+.
What are the key properties of 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide?
11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide has a molecular weight of 534.71 g/mol, XLogP of 6.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)-N-(6-phenylpyridazin-3-yl)undecanamide is sourced from PubChem (CID 10369873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).