methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C44H61N5O5 — CID 59097907

IUPACmethyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILES[H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)NC1CCC(C(=O)NC(Cc3ccc(OC(C)(C)C)cc3)C(=O)OC)CC1)-c1ccccc1CC2
InChIInChI=1S/C44H61N5O5/c1-44(2,3)54-36-26-18-31(19-27-36)29-38(43(52)53-4)47-42(51)33-22-24-35(25-23-33)46-40(50)17-11-9-7-5-6-8-10-14-28-49-39(45)30-34-21-20-32-15-12-13-16-37(32)41(34)48-49/h12-13,15-16,18-19,26-27,30,33,35,38,45H,5-11,14,17,20-25,28-29H2,1-4H3,(H,46,50)(H,47,51)/b45-39+
InChIKeyUCNHZLNNEFZAPX-UGEXAEMASA-N
MW740.00 g/mol
LogP7.39
Rot. Bonds18

About methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 59097907) has the molecular formula C44H61N5O5 and a molecular weight of 740.00 g/mol. Its IUPAC name is methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID59097907
Molecular FormulaC44H61N5O5
Molecular Weight740.00 g/mol
Exact Mass739.47
IUPAC Namemethyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILES[H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)NC1CCC(C(=O)NC(Cc3ccc(OC(C)(C)C)cc3)C(=O)OC)CC1)-c1ccccc1CC2
InChIInChI=1S/C44H61N5O5/c1-44(2,3)54-36-26-18-31(19-27-36)29-38(43(52)53-4)47-42(51)33-22-24-35(25-23-33)46-40(50)17-11-9-7-5-6-8-10-14-28-49-39(45)30-34-21-20-32-15-12-13-16-37(32)41(34)48-49/h12-13,15-16,18-19,26-27,30,33,35,38,45H,5-11,14,17,20-25,28-29H2,1-4H3,(H,46,50)(H,47,51)/b45-39+
InChIKeyUCNHZLNNEFZAPX-UGEXAEMASA-N
XLogP7.39
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.00
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 59097907) is methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is [H]/N=c1\cc2c(nn1CCCCCCCCCCC(=O)NC1CCC(C(=O)NC(Cc3ccc(OC(C)(C)C)cc3)C(=O)OC)CC1)-c1ccccc1CC2.
What is the InChIKey of methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is UCNHZLNNEFZAPX-UGEXAEMASA-N. The full InChI is InChI=1S/C44H61N5O5/c1-44(2,3)54-36-26-18-31(19-27-36)29-38(43(52)53-4)47-42(51)33-22-24-35(25-23-33)46-40(50)17-11-9-7-5-6-8-10-14-28-49-39(45)30-34-21-20-32-15-12-13-16-37(32)41(34)48-49/h12-13,15-16,18-19,26-27,30,33,35,38,45H,5-11,14,17,20-25,28-29H2,1-4H3,(H,46,50)(H,47,51)/b45-39+.
What are the key properties of methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 740.00 g/mol, XLogP of 7.39, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[11-(3-imino-5,6-dihydrobenzo[h]cinnolin-2-yl)undecanoylamino]cyclohexanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 59097907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).