N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C38H52Cl2N8O — CID 70899868

IUPACN-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCCN1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5CC([C@@H]4C)C5(C)C)N4CCN(C)CC4)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C38H52Cl2N8O/c1-6-45-15-19-47(20-16-45)37-43-34-24-29(9-10-30(34)35(49)48(37)12-11-26-7-8-28(39)23-32(26)40)41-36(46-17-13-44(5)14-18-46)42-33-22-27-21-31(25(33)2)38(27,3)4/h7-10,23-25,27,31,33H,6,11-22H2,1-5H3,(H,41,42)/t25-,27-,31?,33-/m0/s1
InChIKeyFAJMWNYKZFSWAA-JAAFBXDPSA-N
MW707.79 g/mol
LogP6.17
Rot. Bonds7

About N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70899868) has the molecular formula C38H52Cl2N8O and a molecular weight of 707.79 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID70899868
Molecular FormulaC38H52Cl2N8O
Molecular Weight707.79 g/mol
Exact Mass706.36
IUPAC NameN-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESCCN1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5CC([C@@H]4C)C5(C)C)N4CCN(C)CC4)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C38H52Cl2N8O/c1-6-45-15-19-47(20-16-45)37-43-34-24-29(9-10-30(34)35(49)48(37)12-11-26-7-8-28(39)23-32(26)40)41-36(46-17-13-44(5)14-18-46)42-33-22-27-21-31(25(33)2)38(27,3)4/h7-10,23-25,27,31,33H,6,11-22H2,1-5H3,(H,41,42)/t25-,27-,31?,33-/m0/s1
InChIKeyFAJMWNYKZFSWAA-JAAFBXDPSA-N
XLogP6.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Related Compounds

(3R,5S)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710396
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-morpholin-4-yl-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperidine-1-carboximidamide
CID 59290969
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(hydroxymethyl)piperidin-1-yl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 69209455
(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 87735404
[[N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxo-2-(4-propan-2-ylpiperazin-1-yl)quinazolin-7-yl]-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamimidoyl]amino]urea
CID 59710281
N-[2-(4-acetylpiperazin-1-yl)-3-[2-(2,3-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 69206611
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-phenyl-N'-[(1R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70950079
(3S)-N-[2-(cyclopropylamino)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-5-oxo-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 59710230
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 59710183
(3R,5S)-N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 70819649
N-[3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174921
1-acetamido-3-[2-(2-acetylhydrazinyl)-3-[2-(2,4-dichlorophenyl)ethyl]-4-oxoquinazolin-7-yl]-2-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]guanidine
CID 69210851

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 70899868) is N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CCN1CCN(c2nc3cc(N/C(=N/[C@H]4C[C@@H]5CC([C@@H]4C)C5(C)C)N4CCN(C)CC4)ccc3c(=O)n2CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is FAJMWNYKZFSWAA-JAAFBXDPSA-N. The full InChI is InChI=1S/C38H52Cl2N8O/c1-6-45-15-19-47(20-16-45)37-43-34-24-29(9-10-30(34)35(49)48(37)12-11-26-7-8-28(39)23-32(26)40)41-36(46-17-13-44(5)14-18-46)42-33-22-27-21-31(25(33)2)38(27,3)4/h7-10,23-25,27,31,33H,6,11-22H2,1-5H3,(H,41,42)/t25-,27-,31?,33-/m0/s1.
What are the key properties of N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 707.79 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-4-oxoquinazolin-7-yl]-4-methyl-N'-[(2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70899868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).