4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide

C31H29N5O4 — CID 11731197

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ccccc56)cc4)CC3)c2cc1OC
InChIInChI=1S/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)
InChIKeyYXIALFBGNGIPRI-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.95
Rot. Bonds6

About 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide

4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 11731197) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide
PubChem CID11731197
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ccccc56)cc4)CC3)c2cc1OC
InChIInChI=1S/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37)
InChIKeyYXIALFBGNGIPRI-UHFFFAOYSA-N
XLogP5.95
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide (CID 11731197) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5cccc6ccccc56)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is YXIALFBGNGIPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4/c1-38-28-18-25-26(19-29(28)39-2)32-20-33-30(25)35-14-16-36(17-15-35)31(37)34-22-10-12-23(13-11-22)40-27-9-5-7-21-6-3-4-8-24(21)27/h3-13,18-20H,14-17H2,1-2H3,(H,34,37).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-naphthalen-1-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11731197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).