methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate

C22H24N4O2 — CID 166207570

IUPACmethyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N(C)C3CCN(Cc4ccccc4)C3)ncnc2c1
InChIInChI=1S/C22H24N4O2/c1-25(18-10-11-26(14-18)13-16-6-4-3-5-7-16)21-19-9-8-17(22(27)28-2)12-20(19)23-15-24-21/h3-9,12,15,18H,10-11,13-14H2,1-2H3
InChIKeyXALZAJVAAUEQSM-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate

methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate (PubChem CID 166207570) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate
PubChem CID166207570
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N(C)C3CCN(Cc4ccccc4)C3)ncnc2c1
InChIInChI=1S/C22H24N4O2/c1-25(18-10-11-26(14-18)13-16-6-4-3-5-7-16)21-19-9-8-17(22(27)28-2)12-20(19)23-15-24-21/h3-9,12,15,18H,10-11,13-14H2,1-2H3
InChIKeyXALZAJVAAUEQSM-UHFFFAOYSA-N
XLogP3.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1-benzylpiperidin-4-yl)-methylamino]pyridine-3-carboxylate
CID 10759534
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-N-methylpyrido[3,4-d]pyrimidin-4-amine
CID 163348862
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
1-benzyl-N-methylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158999305
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 50840851
N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-N,6-dimethylpyrimidin-4-amine
CID 171995913
methyl 1-benzyl-2-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 10546679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate?
The IUPAC name of methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate (CID 166207570) is methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate is COC(=O)c1ccc2c(N(C)C3CCN(Cc4ccccc4)C3)ncnc2c1.
What is the InChIKey of methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate?
The InChIKey is XALZAJVAAUEQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-25(18-10-11-26(14-18)13-16-6-4-3-5-7-16)21-19-9-8-17(22(27)28-2)12-20(19)23-15-24-21/h3-9,12,15,18H,10-11,13-14H2,1-2H3.
What are the key properties of methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate?
methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-benzylpyrrolidin-3-yl)-methylamino]quinazoline-7-carboxylate is sourced from PubChem (CID 166207570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).