N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride

C33H39Cl2N3O5 — CID 56955300

IUPACN-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIInChI=1S/C33H38ClN3O5.ClH/c34-21-13-14-23-26(17-21)37-25-12-8-7-11-22(25)32(23)35-15-9-5-3-1-2-4-6-10-16-36-33(41)31-19-27(38)24-18-28(39)29(40)20-30(24)42-31;/h13-14,17-20,39-40H,1-12,15-16H2,(H,35,37)(H,36,41);1H
InChIKeyPEDWBYWDSFGAHA-UHFFFAOYSA-N
MW628.60 g/mol
LogP7.67
Rot. Bonds13

About N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride

N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride (PubChem CID 56955300) has the molecular formula C33H39Cl2N3O5 and a molecular weight of 628.60 g/mol. Its IUPAC name is N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride
PubChem CID56955300
Molecular FormulaC33H39Cl2N3O5
Molecular Weight628.60 g/mol
Exact Mass627.23
IUPAC NameN-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1
InChIInChI=1S/C33H38ClN3O5.ClH/c34-21-13-14-23-26(17-21)37-25-12-8-7-11-22(25)32(23)35-15-9-5-3-1-2-4-6-10-16-36-33(41)31-19-27(38)24-18-28(39)29(40)20-30(24)42-31;/h13-14,17-20,39-40H,1-12,15-16H2,(H,35,37)(H,36,41);1H
InChIKeyPEDWBYWDSFGAHA-UHFFFAOYSA-N
XLogP7.67
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride?
The IUPAC name of N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride (CID 56955300) is N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride is Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(=O)c2cc(O)c(O)cc2o1.
What is the InChIKey of N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride?
The InChIKey is PEDWBYWDSFGAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O5.ClH/c34-21-13-14-23-26(17-21)37-25-12-8-7-11-22(25)32(23)35-15-9-5-3-1-2-4-6-10-16-36-33(41)31-19-27(38)24-18-28(39)29(40)20-30(24)42-31;/h13-14,17-20,39-40H,1-12,15-16H2,(H,35,37)(H,36,41);1H.
What are the key properties of N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride?
N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride has a molecular weight of 628.60 g/mol, XLogP of 7.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]decyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 56955300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).