2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial

C28H40N2O3 — CID 156882448

IUPAC2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial
SMILESCC1CCC(NCCCCCC#Cc2cccc(C=O)c2CN(C)C(C=O)CCC=O)CC1
InChIInChI=1S/C28H40N2O3/c1-23-14-16-26(17-15-23)29-18-7-5-3-4-6-10-24-11-8-12-25(21-32)28(24)20-30(2)27(22-33)13-9-19-31/h8,11-12,19,21-23,26-27,29H,3-5,7,9,13-18,20H2,1-2H3
InChIKeyMKFLGHSCIBYJST-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.56
Rot. Bonds14

About 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial

2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial (PubChem CID 156882448) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial.

Molecular Properties

Compound Name2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial
PubChem CID156882448
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial
SMILESCC1CCC(NCCCCCC#Cc2cccc(C=O)c2CN(C)C(C=O)CCC=O)CC1
InChIInChI=1S/C28H40N2O3/c1-23-14-16-26(17-15-23)29-18-7-5-3-4-6-10-24-11-8-12-25(21-32)28(24)20-30(2)27(22-33)13-9-19-31/h8,11-12,19,21-23,26-27,29H,3-5,7,9,13-18,20H2,1-2H3
InChIKeyMKFLGHSCIBYJST-UHFFFAOYSA-N
XLogP4.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial?
The IUPAC name of 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial (CID 156882448) is 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial.
What is the SMILES notation for 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial?
The canonical SMILES for 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial is CC1CCC(NCCCCCC#Cc2cccc(C=O)c2CN(C)C(C=O)CCC=O)CC1.
What is the InChIKey of 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial?
The InChIKey is MKFLGHSCIBYJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-23-14-16-26(17-15-23)29-18-7-5-3-4-6-10-24-11-8-12-25(21-32)28(24)20-30(2)27(22-33)13-9-19-31/h8,11-12,19,21-23,26-27,29H,3-5,7,9,13-18,20H2,1-2H3.
What are the key properties of 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial?
2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial has a molecular weight of 452.64 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-formyl-6-[7-[(4-methylcyclohexyl)amino]hept-1-ynyl]phenyl]methyl-methylamino]pentanedial is sourced from PubChem (CID 156882448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).