4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride

C31H36ClN3O3 — CID 56954991

IUPAC4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C31H35N3O3.ClH/c35-27-21-29(37-28-18-10-7-15-24(27)28)31(36)33-20-12-4-2-1-3-11-19-32-30-22-13-5-8-16-25(22)34-26-17-9-6-14-23(26)30;/h5,7-8,10,13,15-16,18,21H,1-4,6,9,11-12,14,17,19-20H2,(H,32,34)(H,33,36);1H
InChIKeyUGDYJORPHBECCY-UHFFFAOYSA-N
MW534.10 g/mol
LogP6.82
Rot. Bonds11

About 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride

4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride (PubChem CID 56954991) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride
PubChem CID56954991
Molecular FormulaC31H36ClN3O3
Molecular Weight534.10 g/mol
Exact Mass533.24
IUPAC Name4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C31H35N3O3.ClH/c35-27-21-29(37-28-18-10-7-15-24(27)28)31(36)33-20-12-4-2-1-3-11-19-32-30-22-13-5-8-16-25(22)34-26-17-9-6-14-23(26)30;/h5,7-8,10,13,15-16,18,21H,1-4,6,9,11-12,14,17,19-20H2,(H,32,34)(H,33,36);1H
InChIKeyUGDYJORPHBECCY-UHFFFAOYSA-N
XLogP6.82
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 56.82
H-Bond Donors ≤ 52
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 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride?
The IUPAC name of 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride (CID 56954991) is 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride?
The canonical SMILES for 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride is Cl.O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride?
The InChIKey is UGDYJORPHBECCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3.ClH/c35-27-21-29(37-28-18-10-7-15-24(27)28)31(36)33-20-12-4-2-1-3-11-19-32-30-22-13-5-8-16-25(22)34-26-17-9-6-14-23(26)30;/h5,7-8,10,13,15-16,18,21H,1-4,6,9,11-12,14,17,19-20H2,(H,32,34)(H,33,36);1H.
What are the key properties of 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride?
4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride has a molecular weight of 534.10 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]chromene-2-carboxamide;hydrochloride is sourced from PubChem (CID 56954991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).