4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide

C34H36N6O6 — CID 10168074

IUPAC4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6cnccc56)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C34H36N6O6/c1-42-16-18-44-31-20-28-29(21-32(31)45-19-17-43-2)36-23-37-33(28)39-12-14-40(15-13-39)34(41)38-25-6-8-26(9-7-25)46-30-5-3-4-24-22-35-11-10-27(24)30/h3-11,20-23H,12-19H2,1-2H3,(H,38,41)
InChIKeyBAFYYUOLEDELCI-UHFFFAOYSA-N
MW624.70 g/mol
LogP5.37
Rot. Bonds12

About 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10168074) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10168074
Molecular FormulaC34H36N6O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6cnccc56)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C34H36N6O6/c1-42-16-18-44-31-20-28-29(21-32(31)45-19-17-43-2)36-23-37-33(28)39-12-14-40(15-13-39)34(41)38-25-6-8-26(9-7-25)46-30-5-3-4-24-22-35-11-10-27(24)30/h3-11,20-23H,12-19H2,1-2H3,(H,38,41)
InChIKeyBAFYYUOLEDELCI-UHFFFAOYSA-N
XLogP5.37
TPSA120.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide (CID 10168074) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6cnccc56)cc4)CC3)c2cc1OCCOC.
What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is BAFYYUOLEDELCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-42-16-18-44-31-20-28-29(21-32(31)45-19-17-43-2)36-23-37-33(28)39-12-14-40(15-13-39)34(41)38-25-6-8-26(9-7-25)46-30-5-3-4-24-22-35-11-10-27(24)30/h3-11,20-23H,12-19H2,1-2H3,(H,38,41).
What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide?
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10168074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).