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

C30H36ClN3O3 — CID 122194883

IUPACN-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C30H36ClN3O3/c1-17-18(2)28-21(19(3)27(17)35)12-13-30(4,37-28)29(36)33-15-7-14-32-26-22-8-5-6-9-24(22)34-25-16-20(31)10-11-23(25)26/h10-11,16,35H,5-9,12-15H2,1-4H3,(H,32,34)(H,33,36)
InChIKeyUORVVOCXCLCVTI-UHFFFAOYSA-N
MW522.09 g/mol
LogP6.10
Rot. Bonds6

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

N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 122194883) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID122194883
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC NameN-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIInChI=1S/C30H36ClN3O3/c1-17-18(2)28-21(19(3)27(17)35)12-13-30(4,37-28)29(36)33-15-7-14-32-26-22-8-5-6-9-24(22)34-25-16-20(31)10-11-23(25)26/h10-11,16,35H,5-9,12-15H2,1-4H3,(H,32,34)(H,33,36)
InChIKeyUORVVOCXCLCVTI-UHFFFAOYSA-N
XLogP6.10
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 122194883) is N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2.
What is the InChIKey of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is UORVVOCXCLCVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3/c1-17-18(2)28-21(19(3)27(17)35)12-13-30(4,37-28)29(36)33-15-7-14-32-26-22-8-5-6-9-24(22)34-25-16-20(31)10-11-23(25)26/h10-11,16,35H,5-9,12-15H2,1-4H3,(H,32,34)(H,33,36).
What are the key properties of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 522.09 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 122194883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).