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

C28H34N8O4 — CID 11734285

IUPAC4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIInChI=1S/C28H34N8O4/c1-20(2)40-22-7-5-21(6-8-22)33-28(37)35-14-12-34(13-15-35)27-23-17-25(38-3)26(18-24(23)29-19-30-27)39-16-4-11-36-31-9-10-32-36/h5-10,17-20H,4,11-16H2,1-3H3,(H,33,37)
InChIKeyGMDBDZZVUXLNGG-UHFFFAOYSA-N
MW546.63 g/mol
LogP3.84
Rot. Bonds10

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

4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 11734285) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID11734285
Molecular FormulaC28H34N8O4
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIInChI=1S/C28H34N8O4/c1-20(2)40-22-7-5-21(6-8-22)33-28(37)35-14-12-34(13-15-35)27-23-17-25(38-3)26(18-24(23)29-19-30-27)39-16-4-11-36-31-9-10-32-36/h5-10,17-20H,4,11-16H2,1-3H3,(H,33,37)
InChIKeyGMDBDZZVUXLNGG-UHFFFAOYSA-N
XLogP3.84
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.84
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-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 11734285) is 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1nccn1.
What is the InChIKey of 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is GMDBDZZVUXLNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-20(2)40-22-7-5-21(6-8-22)33-28(37)35-14-12-34(13-15-35)27-23-17-25(38-3)26(18-24(23)29-19-30-27)39-16-4-11-36-31-9-10-32-36/h5-10,17-20H,4,11-16H2,1-3H3,(H,33,37).
What are the key properties of 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11734285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).