4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C29H39N5O6S — CID 10188599

IUPAC4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H39N5O6S/c1-5-16-41(36,37)17-6-15-39-27-19-25-24(18-26(27)38-4)28(31-20-30-25)33-11-13-34(14-12-33)29(35)32-22-7-9-23(10-8-22)40-21(2)3/h7-10,18-21H,5-6,11-17H2,1-4H3,(H,32,35)
InChIKeyOSLJJXSRAHNNSR-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.37
Rot. Bonds12

About 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10188599) has the molecular formula C29H39N5O6S and a molecular weight of 585.73 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10188599
Molecular FormulaC29H39N5O6S
Molecular Weight585.73 g/mol
Exact Mass585.26
IUPAC Name4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H39N5O6S/c1-5-16-41(36,37)17-6-15-39-27-19-25-24(18-26(27)38-4)28(31-20-30-25)33-11-13-34(14-12-33)29(35)32-22-7-9-23(10-8-22)40-21(2)3/h7-10,18-21H,5-6,11-17H2,1-4H3,(H,32,35)
InChIKeyOSLJJXSRAHNNSR-UHFFFAOYSA-N
XLogP4.37
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.37
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-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10188599) is 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is CCCS(=O)(=O)CCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is OSLJJXSRAHNNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6S/c1-5-16-41(36,37)17-6-15-39-27-19-25-24(18-26(27)38-4)28(31-20-30-25)33-11-13-34(14-12-33)29(35)32-22-7-9-23(10-8-22)40-21(2)3/h7-10,18-21H,5-6,11-17H2,1-4H3,(H,32,35).
What are the key properties of 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10188599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).