3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

C33H50N8O — CID 22174916

IUPAC3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
SMILESC=CCn1c(CN2CCN(C)CC2)nc2cc(N/C(=N/C3CC4CC(C3C)C4(C)C)N3CCNC(C)C3)ccc2c1=O
InChIInChI=1S/C33H50N8O/c1-7-11-41-30(21-39-15-13-38(6)14-16-39)36-29-19-25(8-9-26(29)31(41)42)35-32(40-12-10-34-22(2)20-40)37-28-18-24-17-27(23(28)3)33(24,4)5/h7-9,19,22-24,27-28,34H,1,10-18,20-21H2,2-6H3,(H,35,37)
InChIKeyPUHXZXJDWIDKNY-UHFFFAOYSA-N
MW574.82 g/mol
LogP3.46
Rot. Bonds6

About 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (PubChem CID 22174916) has the molecular formula C33H50N8O and a molecular weight of 574.82 g/mol. Its IUPAC name is 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
PubChem CID22174916
Molecular FormulaC33H50N8O
Molecular Weight574.82 g/mol
Exact Mass574.41
IUPAC Name3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
SMILESC=CCn1c(CN2CCN(C)CC2)nc2cc(N/C(=N/C3CC4CC(C3C)C4(C)C)N3CCNC(C)C3)ccc2c1=O
InChIInChI=1S/C33H50N8O/c1-7-11-41-30(21-39-15-13-38(6)14-16-39)36-29-19-25(8-9-26(29)31(41)42)35-32(40-12-10-34-22(2)20-40)37-28-18-24-17-27(23(28)3)33(24,4)5/h7-9,19,22-24,27-28,34H,1,10-18,20-21H2,2-6H3,(H,35,37)
InChIKeyPUHXZXJDWIDKNY-UHFFFAOYSA-N
XLogP3.46
TPSA81.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
The IUPAC name of 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (CID 22174916) is 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
The canonical SMILES for 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is C=CCn1c(CN2CCN(C)CC2)nc2cc(N/C(=N/C3CC4CC(C3C)C4(C)C)N3CCNC(C)C3)ccc2c1=O.
What is the InChIKey of 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
The InChIKey is PUHXZXJDWIDKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N8O/c1-7-11-41-30(21-39-15-13-38(6)14-16-39)36-29-19-25(8-9-26(29)31(41)42)35-32(40-12-10-34-22(2)20-40)37-28-18-24-17-27(23(28)3)33(24,4)5/h7-9,19,22-24,27-28,34H,1,10-18,20-21H2,2-6H3,(H,35,37).
What are the key properties of 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?
3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide has a molecular weight of 574.82 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is sourced from PubChem (CID 22174916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).