4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C32H44N6O5 — CID 10145209

IUPAC4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCCCC1
InChIInChI=1S/C32H44N6O5/c1-24(2)43-26-9-7-25(8-10-26)35-32(39)38-15-13-37(14-16-38)31-27-21-29(41-18-17-36-11-5-4-6-12-36)30(42-20-19-40-3)22-28(27)33-23-34-31/h7-10,21-24H,4-6,11-20H2,1-3H3,(H,35,39)
InChIKeyLCMJVHJGFKLIMT-UHFFFAOYSA-N
MW592.74 g/mol
LogP4.66
Rot. Bonds12

About 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10145209) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10145209
Molecular FormulaC32H44N6O5
Molecular Weight592.74 g/mol
Exact Mass592.34
IUPAC Name4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCCCC1
InChIInChI=1S/C32H44N6O5/c1-24(2)43-26-9-7-25(8-10-26)35-32(39)38-15-13-37(14-16-38)31-27-21-29(41-18-17-36-11-5-4-6-12-36)30(42-20-19-40-3)22-28(27)33-23-34-31/h7-10,21-24H,4-6,11-20H2,1-3H3,(H,35,39)
InChIKeyLCMJVHJGFKLIMT-UHFFFAOYSA-N
XLogP4.66
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10145209) is 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCN1CCCCC1.
What is the InChIKey of 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is LCMJVHJGFKLIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-24(2)43-26-9-7-25(8-10-26)35-32(39)38-15-13-37(14-16-38)31-27-21-29(41-18-17-36-11-5-4-6-12-36)30(42-20-19-40-3)22-28(27)33-23-34-31/h7-10,21-24H,4-6,11-20H2,1-3H3,(H,35,39).
What are the key properties of 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10145209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).