1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H20ClN5O — CID 175740466

IUPAC1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ncc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc3n2)C1
InChIInChI=1S/C23H20ClN5O/c1-3-21(30)29-7-6-14(12-29)23-25-10-15-8-16(18(24)9-20(15)27-23)22-13(2)4-5-19-17(22)11-26-28-19/h3-5,8-11,14H,1,6-7,12H2,2H3,(H,26,28)
InChIKeyCPICVATWZQSRTO-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.64
Rot. Bonds3

About 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175740466) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175740466
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2ncc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc3n2)C1
InChIInChI=1S/C23H20ClN5O/c1-3-21(30)29-7-6-14(12-29)23-25-10-15-8-16(18(24)9-20(15)27-23)22-13(2)4-5-19-17(22)11-26-28-19/h3-5,8-11,14H,1,6-7,12H2,2H3,(H,26,28)
InChIKeyCPICVATWZQSRTO-UHFFFAOYSA-N
XLogP4.64
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175740466) is 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ncc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc3n2)C1.
What is the InChIKey of 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CPICVATWZQSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-3-21(30)29-7-6-14(12-29)23-25-10-15-8-16(18(24)9-20(15)27-23)22-13(2)4-5-19-17(22)11-26-28-19/h3-5,8-11,14H,1,6-7,12H2,2H3,(H,26,28).
What are the key properties of 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 417.90 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175740466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).