4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol

C21H24N4O3S — CID 71254541

IUPAC4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
SMILESNCCCNc1cc(N2Cc3ccccc3SC(O)C2O)nc2ccc(O)cc12
InChIInChI=1S/C21H24N4O3S/c22-8-3-9-23-17-11-19(24-16-7-6-14(26)10-15(16)17)25-12-13-4-1-2-5-18(13)29-21(28)20(25)27/h1-2,4-7,10-11,20-21,26-28H,3,8-9,12,22H2,(H,23,24)
InChIKeyFIYNWDFYVZAYLF-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.45
Rot. Bonds5

About 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol

4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol (PubChem CID 71254541) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol.

Molecular Properties

Compound Name4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
PubChem CID71254541
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol
SMILESNCCCNc1cc(N2Cc3ccccc3SC(O)C2O)nc2ccc(O)cc12
InChIInChI=1S/C21H24N4O3S/c22-8-3-9-23-17-11-19(24-16-7-6-14(26)10-15(16)17)25-12-13-4-1-2-5-18(13)29-21(28)20(25)27/h1-2,4-7,10-11,20-21,26-28H,3,8-9,12,22H2,(H,23,24)
InChIKeyFIYNWDFYVZAYLF-UHFFFAOYSA-N
XLogP2.45
TPSA114.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
The IUPAC name of 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol (CID 71254541) is 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol.
What is the SMILES notation for 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
The canonical SMILES for 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol is NCCCNc1cc(N2Cc3ccccc3SC(O)C2O)nc2ccc(O)cc12.
What is the InChIKey of 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
The InChIKey is FIYNWDFYVZAYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c22-8-3-9-23-17-11-19(24-16-7-6-14(26)10-15(16)17)25-12-13-4-1-2-5-18(13)29-21(28)20(25)27/h1-2,4-7,10-11,20-21,26-28H,3,8-9,12,22H2,(H,23,24).
What are the key properties of 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol?
4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol has a molecular weight of 412.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropylamino)-6-hydroxyquinolin-2-yl]-3,5-dihydro-2H-1,4-benzothiazepine-2,3-diol is sourced from PubChem (CID 71254541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).