methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate

C34H35ClN6O4 — CID 10919234

IUPACmethyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate
SMILESC#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H35ClN6O4/c1-3-14-40(27-11-9-25(10-12-27)33(43)37-20-24-8-7-13-36-19-24)21-26-17-28-30(18-29(26)35)38-31(22-39-15-5-4-6-16-39)41(34(28)44)23-32(42)45-2/h1,7-13,17-19H,4-6,14-16,20-23H2,2H3,(H,37,43)
InChIKeyLQJDQDFHDDQEBR-UHFFFAOYSA-N
MW627.15 g/mol
LogP4.17
Rot. Bonds11

About methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate

methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate (PubChem CID 10919234) has the molecular formula C34H35ClN6O4 and a molecular weight of 627.15 g/mol. Its IUPAC name is methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate
PubChem CID10919234
Molecular FormulaC34H35ClN6O4
Molecular Weight627.15 g/mol
Exact Mass626.24
IUPAC Namemethyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate
SMILESC#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C34H35ClN6O4/c1-3-14-40(27-11-9-25(10-12-27)33(43)37-20-24-8-7-13-36-19-24)21-26-17-28-30(18-29(26)35)38-31(22-39-15-5-4-6-16-39)41(34(28)44)23-32(42)45-2/h1,7-13,17-19H,4-6,14-16,20-23H2,2H3,(H,37,43)
InChIKeyLQJDQDFHDDQEBR-UHFFFAOYSA-N
XLogP4.17
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.15
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate (CID 10919234) is methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate is C#CCN(Cc1cc2c(=O)n(CC(=O)OC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate?
The InChIKey is LQJDQDFHDDQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O4/c1-3-14-40(27-11-9-25(10-12-27)33(43)37-20-24-8-7-13-36-19-24)21-26-17-28-30(18-29(26)35)38-31(22-39-15-5-4-6-16-39)41(34(28)44)23-32(42)45-2/h1,7-13,17-19H,4-6,14-16,20-23H2,2H3,(H,37,43).
What are the key properties of methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate?
methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate has a molecular weight of 627.15 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate is sourced from PubChem (CID 10919234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).