4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C31H42N6O4 — CID 10231393

IUPAC4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc4cc(OCCCN5CCCCC5)c(CO)cc34)CC2)cc1
InChIInChI=1S/C31H42N6O4/c1-23(2)41-26-9-7-25(8-10-26)34-31(39)37-16-14-36(15-17-37)30-27-19-24(21-38)29(20-28(27)32-22-33-30)40-18-6-13-35-11-4-3-5-12-35/h7-10,19-20,22-23,38H,3-6,11-18,21H2,1-2H3,(H,34,39)
InChIKeyMKXRAFKDHUMNAE-UHFFFAOYSA-N
MW562.72 g/mol
LogP4.52
Rot. Bonds10

About 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10231393) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10231393
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Name4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc4cc(OCCCN5CCCCC5)c(CO)cc34)CC2)cc1
InChIInChI=1S/C31H42N6O4/c1-23(2)41-26-9-7-25(8-10-26)34-31(39)37-16-14-36(15-17-37)30-27-19-24(21-38)29(20-28(27)32-22-33-30)40-18-6-13-35-11-4-3-5-12-35/h7-10,19-20,22-23,38H,3-6,11-18,21H2,1-2H3,(H,34,39)
InChIKeyMKXRAFKDHUMNAE-UHFFFAOYSA-N
XLogP4.52
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10231393) is 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CC(C)Oc1ccc(NC(=O)N2CCN(c3ncnc4cc(OCCCN5CCCCC5)c(CO)cc34)CC2)cc1.
What is the InChIKey of 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is MKXRAFKDHUMNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-23(2)41-26-9-7-25(8-10-26)34-31(39)37-16-14-36(15-17-37)30-27-19-24(21-38)29(20-28(27)32-22-33-30)40-18-6-13-35-11-4-3-5-12-35/h7-10,19-20,22-23,38H,3-6,11-18,21H2,1-2H3,(H,34,39).
What are the key properties of 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 562.72 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(hydroxymethyl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10231393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).