3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide

C46H44N2O6 — CID 70882663

IUPAC3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccc(-c2ccc(NC(=O)CCC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C46H44N2O6/c49-37(25-19-27-11-3-1-4-12-27)47-35-23-21-29(39-41(35)45(53)33-17-9-7-15-31(33)43(39)51)30-22-24-36(48-38(50)26-20-28-13-5-2-6-14-28)42-40(30)44(52)32-16-8-10-18-34(32)46(42)54/h7-10,15-18,21-24,27-28H,1-6,11-14,19-20,25-26H2,(H,47,49)(H,48,50)
InChIKeyNQZUDPMJAFCIDG-UHFFFAOYSA-N
MW720.87 g/mol
LogP9.50
Rot. Bonds9

About 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide

3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide (PubChem CID 70882663) has the molecular formula C46H44N2O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
PubChem CID70882663
Molecular FormulaC46H44N2O6
Molecular Weight720.87 g/mol
Exact Mass720.32
IUPAC Name3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccc(-c2ccc(NC(=O)CCC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C46H44N2O6/c49-37(25-19-27-11-3-1-4-12-27)47-35-23-21-29(39-41(35)45(53)33-17-9-7-15-31(33)43(39)51)30-22-24-36(48-38(50)26-20-28-13-5-2-6-14-28)42-40(30)44(52)32-16-8-10-18-34(32)46(42)54/h7-10,15-18,21-24,27-28H,1-6,11-14,19-20,25-26H2,(H,47,49)(H,48,50)
InChIKeyNQZUDPMJAFCIDG-UHFFFAOYSA-N
XLogP9.50
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide
CID 70882631
N-(2-acetamidophenyl)-3-cyclopentylpropanamide
CID 976246
N-[2-[(2-cyanoacetyl)amino]phenyl]-3-cyclohexylpropanamide
CID 108922941
3-cyclohexyl-N-[5-(3-cyclohexylpropanoylamino)naphthalen-1-yl]propanamide
CID 27126992
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
3-cyclopentyl-N-(2-fluorophenyl)propanamide
CID 917347
3-cyclopentyl-N-[2-(hydroxymethyl)phenyl]propanamide
CID 60653813
N-[4-[4-[(2-iodoacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
CID 89062106
2-chloro-N-[4-[(2-chloroacetyl)amino]-9,10-dioxoanthracen-1-yl]acetamide
CID 14220963
N-(2-acetamido-5-methylphenyl)-3-cyclohexylpropanamide
CID 131913766
N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 70882669
N-[4-[4-(cyclohexylsulfonylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]cyclohexanesulfonamide
CID 70882647

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide (CID 70882663) is 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide is O=C(CCC1CCCCC1)Nc1ccc(-c2ccc(NC(=O)CCC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
The InChIKey is NQZUDPMJAFCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O6/c49-37(25-19-27-11-3-1-4-12-27)47-35-23-21-29(39-41(35)45(53)33-17-9-7-15-31(33)43(39)51)30-22-24-36(48-38(50)26-20-28-13-5-2-6-14-28)42-40(30)44(52)32-16-8-10-18-34(32)46(42)54/h7-10,15-18,21-24,27-28H,1-6,11-14,19-20,25-26H2,(H,47,49)(H,48,50).
What are the key properties of 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide?
3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide has a molecular weight of 720.87 g/mol, XLogP of 9.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide is sourced from PubChem (CID 70882663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).