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

C31H42N6O5 — CID 10210309

IUPAC4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C31H42N6O5/c1-23(2)42-25-8-6-24(7-9-25)34-31(38)37-14-12-36(13-15-37)30-26-20-28(41-19-18-39-3)29(21-27(26)32-22-33-30)40-17-16-35-10-4-5-11-35/h6-9,20-23H,4-5,10-19H2,1-3H3,(H,34,38)
InChIKeyMNVYQZRCGVZHNJ-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.27
Rot. Bonds12

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

4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10210309) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10210309
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCC1
InChIInChI=1S/C31H42N6O5/c1-23(2)42-25-8-6-24(7-9-25)34-31(38)37-14-12-36(13-15-37)30-26-20-28(41-19-18-39-3)29(21-27(26)32-22-33-30)40-17-16-35-10-4-5-11-35/h6-9,20-23H,4-5,10-19H2,1-3H3,(H,34,38)
InChIKeyMNVYQZRCGVZHNJ-UHFFFAOYSA-N
XLogP4.27
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 54.27
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-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10210309) is 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCC1.
What is the InChIKey of 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is MNVYQZRCGVZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-23(2)42-25-8-6-24(7-9-25)34-31(38)37-14-12-36(13-15-37)30-26-20-28(41-19-18-39-3)29(21-27(26)32-22-33-30)40-17-16-35-10-4-5-11-35/h6-9,20-23H,4-5,10-19H2,1-3H3,(H,34,38).
What are the key properties of 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10210309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).