4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C29H29N7O3 — CID 11318423

IUPAC4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCn1c(=O)n(C)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIInChI=1S/C29H29N7O3/c1-3-36-26-18-24-23(17-25(26)33(2)29(36)38)27(31-19-30-24)34-13-15-35(16-14-34)28(37)32-20-9-11-22(12-10-20)39-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,32,37)
InChIKeyVJWMREWBGWVZIY-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.45
Rot. Bonds5

About 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 11318423) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID11318423
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCn1c(=O)n(C)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIInChI=1S/C29H29N7O3/c1-3-36-26-18-24-23(17-25(26)33(2)29(36)38)27(31-19-30-24)34-13-15-35(16-14-34)28(37)32-20-9-11-22(12-10-20)39-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,32,37)
InChIKeyVJWMREWBGWVZIY-UHFFFAOYSA-N
XLogP4.45
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 11318423) is 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is CCn1c(=O)n(C)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21.
What is the InChIKey of 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is VJWMREWBGWVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-3-36-26-18-24-23(17-25(26)33(2)29(36)38)27(31-19-30-24)34-13-15-35(16-14-34)28(37)32-20-9-11-22(12-10-20)39-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,32,37).
What are the key properties of 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11318423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).