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

C33H42ClN3O3 — CID 122194886

IUPACN-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C33H42ClN3O3/c1-20-21(2)31-24(22(3)30(20)38)15-16-33(4,40-31)32(39)36-18-10-6-5-9-17-35-29-25-11-7-8-12-27(25)37-28-19-23(34)13-14-26(28)29/h13-14,19,38H,5-12,15-18H2,1-4H3,(H,35,37)(H,36,39)
InChIKeyLQLZUORNIXSABC-UHFFFAOYSA-N
MW564.17 g/mol
LogP7.27
Rot. Bonds9

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

N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 122194886) has the molecular formula C33H42ClN3O3 and a molecular weight of 564.17 g/mol. Its IUPAC name is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID122194886
Molecular FormulaC33H42ClN3O3
Molecular Weight564.17 g/mol
Exact Mass563.29
IUPAC NameN-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C33H42ClN3O3/c1-20-21(2)31-24(22(3)30(20)38)15-16-33(4,40-31)32(39)36-18-10-6-5-9-17-35-29-25-11-7-8-12-27(25)37-28-19-23(34)13-14-26(28)29/h13-14,19,38H,5-12,15-18H2,1-4H3,(H,35,37)(H,36,39)
InChIKeyLQLZUORNIXSABC-UHFFFAOYSA-N
XLogP7.27
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.17
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-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-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 122194886) is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2.
What is the InChIKey of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is LQLZUORNIXSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O3/c1-20-21(2)31-24(22(3)30(20)38)15-16-33(4,40-31)32(39)36-18-10-6-5-9-17-35-29-25-11-7-8-12-27(25)37-28-19-23(34)13-14-26(28)29/h13-14,19,38H,5-12,15-18H2,1-4H3,(H,35,37)(H,36,39).
What are the key properties of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 564.17 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 122194886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).