(3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

C32H50N8O — CID 59710348

IUPAC(3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
SMILESC=CCn1c(CN2CCN(C)CC2)nc2cc(N/C(=N/C3CCC(C)(C)C[C@@H]3C)N3CCN[C@@H](C)C3)ccc2c1=O
InChIInChI=1S/C32H50N8O/c1-7-13-40-29(22-38-17-15-37(6)16-18-38)35-28-19-25(8-9-26(28)30(40)41)34-31(39-14-12-33-24(3)21-39)36-27-10-11-32(4,5)20-23(27)2/h7-9,19,23-24,27,33H,1,10-18,20-22H2,2-6H3,(H,34,36)/t23-,24-,27?/m0/s1
InChIKeyJHNOBYQRKSZMPK-HFKGTQBBSA-N
MW562.81 g/mol
LogP3.61
Rot. Bonds6

About (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide

(3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 59710348) has the molecular formula C32H50N8O and a molecular weight of 562.81 g/mol. Its IUPAC name is (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
PubChem CID59710348
Molecular FormulaC32H50N8O
Molecular Weight562.81 g/mol
Exact Mass562.41
IUPAC Name(3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
SMILESC=CCn1c(CN2CCN(C)CC2)nc2cc(N/C(=N/C3CCC(C)(C)C[C@@H]3C)N3CCN[C@@H](C)C3)ccc2c1=O
InChIInChI=1S/C32H50N8O/c1-7-13-40-29(22-38-17-15-37(6)16-18-38)35-28-19-25(8-9-26(28)30(40)41)34-31(39-14-12-33-24(3)21-39)36-27-10-11-32(4,5)20-23(27)2/h7-9,19,23-24,27,33H,1,10-18,20-22H2,2-6H3,(H,34,36)/t23-,24-,27?/m0/s1
InChIKeyJHNOBYQRKSZMPK-HFKGTQBBSA-N
XLogP3.61
TPSA81.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.81
LogP ≤ 53.61
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 (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?
The IUPAC name of (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide (CID 59710348) is (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is C=CCn1c(CN2CCN(C)CC2)nc2cc(N/C(=N/C3CCC(C)(C)C[C@@H]3C)N3CCN[C@@H](C)C3)ccc2c1=O.
What is the InChIKey of (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?
The InChIKey is JHNOBYQRKSZMPK-HFKGTQBBSA-N. The full InChI is InChI=1S/C32H50N8O/c1-7-13-40-29(22-38-17-15-37(6)16-18-38)35-28-19-25(8-9-26(28)30(40)41)34-31(39-14-12-33-24(3)21-39)36-27-10-11-32(4,5)20-23(27)2/h7-9,19,23-24,27,33H,1,10-18,20-22H2,2-6H3,(H,34,36)/t23-,24-,27?/m0/s1.
What are the key properties of (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide?
(3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 562.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-4-oxo-3-prop-2-enylquinazolin-7-yl]-N'-[(2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).