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

C31H39N3O4 — CID 122194788

IUPAC6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCOc1ccc2nc3c(c(NCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIInChI=1S/C31H39N3O4/c1-18-19(2)29-22(20(3)28(18)35)13-14-31(4,38-29)30(36)33-16-8-15-32-27-23-9-6-7-10-25(23)34-26-12-11-21(37-5)17-24(26)27/h11-12,17,35H,6-10,13-16H2,1-5H3,(H,32,34)(H,33,36)
InChIKeyJMDGGQINMCLMOO-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.46
Rot. Bonds7

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

6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (PubChem CID 122194788) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
PubChem CID122194788
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Name6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
SMILESCOc1ccc2nc3c(c(NCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3
InChIInChI=1S/C31H39N3O4/c1-18-19(2)29-22(20(3)28(18)35)13-14-31(4,38-29)30(36)33-16-8-15-32-27-23-9-6-7-10-25(23)34-26-12-11-21(37-5)17-24(26)27/h11-12,17,35H,6-10,13-16H2,1-5H3,(H,32,34)(H,33,36)
InChIKeyJMDGGQINMCLMOO-UHFFFAOYSA-N
XLogP5.46
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The IUPAC name of 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide (CID 122194788) is 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide.
What is the SMILES notation for 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The canonical SMILES for 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is COc1ccc2nc3c(c(NCCCNC(=O)C4(C)CCc5c(C)c(O)c(C)c(C)c5O4)c2c1)CCCC3.
What is the InChIKey of 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
The InChIKey is JMDGGQINMCLMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-18-19(2)29-22(20(3)28(18)35)13-14-31(4,38-29)30(36)33-16-8-15-32-27-23-9-6-7-10-25(23)34-26-12-11-21(37-5)17-24(26)27/h11-12,17,35H,6-10,13-16H2,1-5H3,(H,32,34)(H,33,36).
What are the key properties of 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide?
6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-[3-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide is sourced from PubChem (CID 122194788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).