methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate

C27H25N5O4 — CID 22707384

IUPACmethyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIInChI=1S/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34)
InChIKeyVHLDQQMWFWBWNM-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.56
Rot. Bonds5

About methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate

methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate (PubChem CID 22707384) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate
PubChem CID22707384
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Namemethyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1
InChIInChI=1S/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34)
InChIKeyVHLDQQMWFWBWNM-UHFFFAOYSA-N
XLogP4.56
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate?
The IUPAC name of methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate (CID 22707384) is methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate is COC(=O)c1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2c1.
What is the InChIKey of methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate?
The InChIKey is VHLDQQMWFWBWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-35-26(33)19-7-12-23-24(17-19)28-18-29-25(23)31-13-15-32(16-14-31)27(34)30-20-8-10-22(11-9-20)36-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,30,34).
What are the key properties of methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate?
methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-phenoxyphenyl)carbamoyl]piperazin-1-yl]quinazoline-7-carboxylate is sourced from PubChem (CID 22707384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).