1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one

C23H22ClN5O2 — CID 122185660

IUPAC1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C23H22ClN5O2/c24-15-4-6-17-18(8-10-25-19(17)13-15)27-16-5-7-21-20(14-16)28-23(31-21)26-9-2-12-29-11-1-3-22(29)30/h4-8,10,13-14H,1-3,9,11-12H2,(H,25,27)(H,26,28)
InChIKeyVYZYWDDTXAMBIK-UHFFFAOYSA-N
MW435.92 g/mol
LogP5.20
Rot. Bonds7

About 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 122185660) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID122185660
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1
InChIInChI=1S/C23H22ClN5O2/c24-15-4-6-17-18(8-10-25-19(17)13-15)27-16-5-7-21-20(14-16)28-23(31-21)26-9-2-12-29-11-1-3-22(29)30/h4-8,10,13-14H,1-3,9,11-12H2,(H,25,27)(H,26,28)
InChIKeyVYZYWDDTXAMBIK-UHFFFAOYSA-N
XLogP5.20
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.20
H-Bond Donors ≤ 52
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 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one (CID 122185660) is 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1.
What is the InChIKey of 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is VYZYWDDTXAMBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c24-15-4-6-17-18(8-10-25-19(17)13-15)27-16-5-7-21-20(14-16)28-23(31-21)26-9-2-12-29-11-1-3-22(29)30/h4-8,10,13-14H,1-3,9,11-12H2,(H,25,27)(H,26,28).
What are the key properties of 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 435.92 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[(7-chloroquinolin-4-yl)amino]-1,3-benzoxazol-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 122185660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).