N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

C34H44ClN3O3 — CID 122194887

IUPACN-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C34H44ClN3O3/c1-21-22(2)32-25(23(3)31(21)39)16-17-34(4,41-32)33(40)37-19-11-7-5-6-10-18-36-30-26-12-8-9-13-28(26)38-29-20-24(35)14-15-27(29)30/h14-15,20,39H,5-13,16-19H2,1-4H3,(H,36,38)(H,37,40)
InChIKeyCFKPVXGCGGKCOM-UHFFFAOYSA-N
MW578.20 g/mol
LogP7.66
Rot. Bonds10

About N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide

N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 122194887) has the molecular formula C34H44ClN3O3 and a molecular weight of 578.20 g/mol. Its IUPAC name is N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID122194887
Molecular FormulaC34H44ClN3O3
Molecular Weight578.20 g/mol
Exact Mass577.31
IUPAC NameN-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C34H44ClN3O3/c1-21-22(2)32-25(23(3)31(21)39)16-17-34(4,41-32)33(40)37-19-11-7-5-6-10-18-36-30-26-12-8-9-13-28(26)38-29-20-24(35)14-15-27(29)30/h14-15,20,39H,5-13,16-19H2,1-4H3,(H,36,38)(H,37,40)
InChIKeyCFKPVXGCGGKCOM-UHFFFAOYSA-N
XLogP7.66
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.20
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 122194887) is N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2.
What is the InChIKey of N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is CFKPVXGCGGKCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN3O3/c1-21-22(2)32-25(23(3)31(21)39)16-17-34(4,41-32)33(40)37-19-11-7-5-6-10-18-36-30-26-12-8-9-13-28(26)38-29-20-24(35)14-15-27(29)30/h14-15,20,39H,5-13,16-19H2,1-4H3,(H,36,38)(H,37,40).
What are the key properties of N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 578.20 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 122194887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).