4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide

C35H37N5O6 — CID 11039428

IUPAC4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C35H37N5O6/c1-42-17-19-44-32-22-30-31(23-33(32)45-20-18-43-2)36-24-37-34(30)39-13-15-40(16-14-39)35(41)38-27-8-11-28(12-9-27)46-29-10-7-25-5-3-4-6-26(25)21-29/h3-12,21-24H,13-20H2,1-2H3,(H,38,41)
InChIKeyZJRFJBGGCVUGPL-UHFFFAOYSA-N
MW623.71 g/mol
LogP5.98
Rot. Bonds12

About 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 11039428) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID11039428
Molecular FormulaC35H37N5O6
Molecular Weight623.71 g/mol
Exact Mass623.27
IUPAC Name4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OCCOC
InChIInChI=1S/C35H37N5O6/c1-42-17-19-44-32-22-30-31(23-33(32)45-20-18-43-2)36-24-37-34(30)39-13-15-40(16-14-39)35(41)38-27-8-11-28(12-9-27)46-29-10-7-25-5-3-4-6-26(25)21-29/h3-12,21-24H,13-20H2,1-2H3,(H,38,41)
InChIKeyZJRFJBGGCVUGPL-UHFFFAOYSA-N
XLogP5.98
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 55.98
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-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide (CID 11039428) is 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6ccccc6c5)cc4)CC3)c2cc1OCCOC.
What is the InChIKey of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is ZJRFJBGGCVUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-42-17-19-44-32-22-30-31(23-33(32)45-20-18-43-2)36-24-37-34(30)39-13-15-40(16-14-39)35(41)38-27-8-11-28(12-9-27)46-29-10-7-25-5-3-4-6-26(25)21-29/h3-12,21-24H,13-20H2,1-2H3,(H,38,41).
What are the key properties of 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 623.71 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11039428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).