1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide

C28H28N4O2 — CID 167988720

IUPAC1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
SMILESO=C(NCc1nccc2ccccc12)C1CCC(C(=O)NCc2nccc3ccccc23)CC1
InChIInChI=1S/C28H28N4O2/c33-27(31-17-25-23-7-3-1-5-19(23)13-15-29-25)21-9-11-22(12-10-21)28(34)32-18-26-24-8-4-2-6-20(24)14-16-30-26/h1-8,13-16,21-22H,9-12,17-18H2,(H,31,33)(H,32,34)
InChIKeyILUDIGQXJUORBY-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.52
Rot. Bonds6

About 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide

1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide (PubChem CID 167988720) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
PubChem CID167988720
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
SMILESO=C(NCc1nccc2ccccc12)C1CCC(C(=O)NCc2nccc3ccccc23)CC1
InChIInChI=1S/C28H28N4O2/c33-27(31-17-25-23-7-3-1-5-19(23)13-15-29-25)21-9-11-22(12-10-21)28(34)32-18-26-24-8-4-2-6-20(24)14-16-30-26/h1-8,13-16,21-22H,9-12,17-18H2,(H,31,33)(H,32,34)
InChIKeyILUDIGQXJUORBY-UHFFFAOYSA-N
XLogP4.52
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(isoquinolin-1-ylmethyl)acetamide
CID 20717922
N-[(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)methyl]cyclopropanecarboxamide
CID 92576796
isoquinolin-1-ylmethanamine;N-(isoquinolin-1-ylmethyl)acetamide
CID 161469178
(2R,3S)-N-(isoquinolin-1-ylmethyl)-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120938479
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112
2-(3-ethoxycyclobutyl)-N-(isoquinolin-1-ylmethyl)acetamide
CID 126795442
3-amino-N-(isoquinolin-1-ylmethyl)butanamide;dihydrochloride
CID 119839728
4-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784717
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
1-cyclohexyl-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 110957626
N-[[2-(hydroxymethyl)phenyl]methyl]cyclopropanecarboxamide
CID 110902492
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide (CID 167988720) is 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide is O=C(NCc1nccc2ccccc12)C1CCC(C(=O)NCc2nccc3ccccc23)CC1.
What is the InChIKey of 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide?
The InChIKey is ILUDIGQXJUORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-27(31-17-25-23-7-3-1-5-19(23)13-15-29-25)21-9-11-22(12-10-21)28(34)32-18-26-24-8-4-2-6-20(24)14-16-30-26/h1-8,13-16,21-22H,9-12,17-18H2,(H,31,33)(H,32,34).
What are the key properties of 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 167988720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).