methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate

C24H23ClN6O3 — CID 67108957

IUPACmethyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C24H23ClN6O3/c1-34-24(33)21-11-30(10-17-8-15-7-16(25)3-5-19(15)29-17)12-22(32)31(21)9-14-2-4-18-20(6-14)27-13-28-23(18)26/h2-8,13,21,29H,9-12H2,1H3,(H2,26,27,28)
InChIKeyYBZBIRKEVZVIBH-UHFFFAOYSA-N
MW478.94 g/mol
LogP2.73
Rot. Bonds5

About methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate

methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate (PubChem CID 67108957) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate
PubChem CID67108957
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Namemethyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate
SMILESCOC(=O)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1
InChIInChI=1S/C24H23ClN6O3/c1-34-24(33)21-11-30(10-17-8-15-7-16(25)3-5-19(15)29-17)12-22(32)31(21)9-14-2-4-18-20(6-14)27-13-28-23(18)26/h2-8,13,21,29H,9-12H2,1H3,(H2,26,27,28)
InChIKeyYBZBIRKEVZVIBH-UHFFFAOYSA-N
XLogP2.73
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate?
The IUPAC name of methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate (CID 67108957) is methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate is COC(=O)C1CN(Cc2cc3cc(Cl)ccc3[nH]2)CC(=O)N1Cc1ccc2c(N)ncnc2c1.
What is the InChIKey of methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate?
The InChIKey is YBZBIRKEVZVIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-34-24(33)21-11-30(10-17-8-15-7-16(25)3-5-19(15)29-17)12-22(32)31(21)9-14-2-4-18-20(6-14)27-13-28-23(18)26/h2-8,13,21,29H,9-12H2,1H3,(H2,26,27,28).
What are the key properties of methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate?
methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate has a molecular weight of 478.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)methyl]-6-oxopiperazine-2-carboxylate is sourced from PubChem (CID 67108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).