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

C35H46ClN3O3 — CID 122194888

IUPACN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41)
InChIKeyMATYDNFWBAVIBC-UHFFFAOYSA-N
MW592.22 g/mol
LogP8.05
Rot. Bonds11

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

N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 122194888) has the molecular formula C35H46ClN3O3 and a molecular weight of 592.22 g/mol. Its IUPAC name is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID122194888
Molecular FormulaC35H46ClN3O3
Molecular Weight592.22 g/mol
Exact Mass591.32
IUPAC NameN-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41)
InChIKeyMATYDNFWBAVIBC-UHFFFAOYSA-N
XLogP8.05
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.22
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-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-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 122194888) is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2.
What is the InChIKey of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is MATYDNFWBAVIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN3O3/c1-22-23(2)33-26(24(3)32(22)40)17-18-35(4,42-33)34(41)38-20-12-8-6-5-7-11-19-37-31-27-13-9-10-14-29(27)39-30-21-25(36)15-16-28(30)31/h15-16,21,40H,5-14,17-20H2,1-4H3,(H,37,39)(H,38,41).
What are the key properties of N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 592.22 g/mol, XLogP of 8.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 122194888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).