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

C30H37N7O4 — CID 10187829

IUPACN-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCCCC1
InChIInChI=1S/C30H37N7O4/c1-39-17-18-41-28-20-26-25(19-27(28)40-16-15-35-9-3-2-4-10-35)29(33-22-32-26)36-11-13-37(14-12-36)30(38)34-24-7-5-23(21-31)6-8-24/h5-8,19-20,22H,2-4,9-18H2,1H3,(H,34,38)
InChIKeyRWFRKABSKXTCJU-UHFFFAOYSA-N
MW559.67 g/mol
LogP3.75
Rot. Bonds10

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

N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 10187829) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
PubChem CID10187829
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC NameN-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCCCC1
InChIInChI=1S/C30H37N7O4/c1-39-17-18-41-28-20-26-25(19-27(28)40-16-15-35-9-3-2-4-10-35)29(33-22-32-26)36-11-13-37(14-12-36)30(38)34-24-7-5-23(21-31)6-8-24/h5-8,19-20,22H,2-4,9-18H2,1H3,(H,34,38)
InChIKeyRWFRKABSKXTCJU-UHFFFAOYSA-N
XLogP3.75
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.75
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 N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide (CID 10187829) is N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCCN1CCCCC1.
What is the InChIKey of N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
The InChIKey is RWFRKABSKXTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-39-17-18-41-28-20-26-25(19-27(28)40-16-15-35-9-3-2-4-10-35)29(33-22-32-26)36-11-13-37(14-12-36)30(38)34-24-7-5-23(21-31)6-8-24/h5-8,19-20,22H,2-4,9-18H2,1H3,(H,34,38).
What are the key properties of N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10187829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).