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

C30H31N7O3 — CID 11295612

IUPAC4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCn1c(=O)n(CC)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIInChI=1S/C30H31N7O3/c1-3-36-26-18-24-25(19-27(26)37(4-2)30(36)39)31-20-32-28(24)34-14-16-35(17-15-34)29(38)33-21-10-12-23(13-11-21)40-22-8-6-5-7-9-22/h5-13,18-20H,3-4,14-17H2,1-2H3,(H,33,38)
InChIKeyHGAMJJFLKUUKPP-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.93
Rot. Bonds6

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

4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 11295612) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID11295612
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCn1c(=O)n(CC)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIInChI=1S/C30H31N7O3/c1-3-36-26-18-24-25(19-27(26)37(4-2)30(36)39)31-20-32-28(24)34-14-16-35(17-15-34)29(38)33-21-10-12-23(13-11-21)40-22-8-6-5-7-9-22/h5-13,18-20H,3-4,14-17H2,1-2H3,(H,33,38)
InChIKeyHGAMJJFLKUUKPP-UHFFFAOYSA-N
XLogP4.93
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 11295612) is 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is CCn1c(=O)n(CC)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21.
What is the InChIKey of 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is HGAMJJFLKUUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-3-36-26-18-24-25(19-27(26)37(4-2)30(36)39)31-20-32-28(24)34-14-16-35(17-15-34)29(38)33-21-10-12-23(13-11-21)40-22-8-6-5-7-9-22/h5-13,18-20H,3-4,14-17H2,1-2H3,(H,33,38).
What are the key properties of 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11295612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).