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

C26H27N9O3 — CID 11813259

IUPACN-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIInChI=1S/C26H27N9O3/c1-37-23-15-21-22(16-24(23)38-14-2-9-35-30-7-8-31-35)28-18-29-25(21)33-10-12-34(13-11-33)26(36)32-20-5-3-19(17-27)4-6-20/h3-8,15-16,18H,2,9-14H2,1H3,(H,32,36)
InChIKeyZBNSUPBFZXUCCX-UHFFFAOYSA-N
MW513.56 g/mol
LogP2.92
Rot. Bonds8

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

N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 11813259) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
PubChem CID11813259
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC NameN-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIInChI=1S/C26H27N9O3/c1-37-23-15-21-22(16-24(23)38-14-2-9-35-30-7-8-31-35)28-18-29-25(21)33-10-12-34(13-11-33)26(36)32-20-5-3-19(17-27)4-6-20/h3-8,15-16,18H,2,9-14H2,1H3,(H,32,36)
InChIKeyZBNSUPBFZXUCCX-UHFFFAOYSA-N
XLogP2.92
TPSA134.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 52.92
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 N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide (CID 11813259) is N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1nccn1.
What is the InChIKey of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?
The InChIKey is ZBNSUPBFZXUCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-37-23-15-21-22(16-24(23)38-14-2-9-35-30-7-8-31-35)28-18-29-25(21)33-10-12-34(13-11-33)26(36)32-20-5-3-19(17-27)4-6-20/h3-8,15-16,18H,2,9-14H2,1H3,(H,32,36).
What are the key properties of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?
N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-2-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 11813259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).