2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid

C26H30N4O3 — CID 118610293

IUPAC2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CC(=O)O)cc23)CC1
InChIInChI=1S/C26H30N4O3/c1-29(16-24(31)32)19-9-10-22-21(15-19)26(28-25(27-22)18-7-8-18)30-13-11-17(12-14-30)20-5-3-4-6-23(20)33-2/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3,(H,31,32)
InChIKeyCMRWUKHTTDUPBJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.42
Rot. Bonds7

About 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid

2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid (PubChem CID 118610293) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
PubChem CID118610293
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CC(=O)O)cc23)CC1
InChIInChI=1S/C26H30N4O3/c1-29(16-24(31)32)19-9-10-22-21(15-19)26(28-25(27-22)18-7-8-18)30-13-11-17(12-14-30)20-5-3-4-6-23(20)33-2/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3,(H,31,32)
InChIKeyCMRWUKHTTDUPBJ-UHFFFAOYSA-N
XLogP4.42
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid (CID 118610293) is 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid is COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CC(=O)O)cc23)CC1.
What is the InChIKey of 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
The InChIKey is CMRWUKHTTDUPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-29(16-24(31)32)19-9-10-22-21(15-19)26(28-25(27-22)18-7-8-18)30-13-11-17(12-14-30)20-5-3-4-6-23(20)33-2/h3-6,9-10,15,17-18H,7-8,11-14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid?
2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid has a molecular weight of 446.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 118610293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).