4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide

C33H46FN5O2 — CID 24848936

IUPAC4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CC(C)NC(C)C3)cc2)c(F)c1
InChIInChI=1S/C33H46FN5O2/c1-20-18-39(19-21(2)36-20)32(38-30-16-25-15-28(22(30)3)33(25,4)5)37-26-10-7-24(8-11-26)31(40)35-14-13-23-9-12-27(41-6)17-29(23)34/h7-12,17,20-22,25,28,30,36H,13-16,18-19H2,1-6H3,(H,35,40)(H,37,38)/t20?,21?,22-,25+,28-,30?/m0/s1
InChIKeyRVOITWGTMMYROF-OGUNGUFNSA-N
MW563.76 g/mol
LogP5.33
Rot. Bonds7

About 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide

4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide (PubChem CID 24848936) has the molecular formula C33H46FN5O2 and a molecular weight of 563.76 g/mol. Its IUPAC name is 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide
PubChem CID24848936
Molecular FormulaC33H46FN5O2
Molecular Weight563.76 g/mol
Exact Mass563.36
IUPAC Name4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CC(C)NC(C)C3)cc2)c(F)c1
InChIInChI=1S/C33H46FN5O2/c1-20-18-39(19-21(2)36-20)32(38-30-16-25-15-28(22(30)3)33(25,4)5)37-26-10-7-24(8-11-26)31(40)35-14-13-23-9-12-27(41-6)17-29(23)34/h7-12,17,20-22,25,28,30,36H,13-16,18-19H2,1-6H3,(H,35,40)(H,37,38)/t20?,21?,22-,25+,28-,30?/m0/s1
InChIKeyRVOITWGTMMYROF-OGUNGUFNSA-N
XLogP5.33
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide with MolForge

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Related Compounds

(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68636082
N-[3-[1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
CID 22174917
(3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 68636587
N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-hydroxy-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]azetidine-1-carboximidamide
CID 59710409
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
CID 68889938
(2S,6R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2,6-dimethyl-N'-[(1R,2R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
CID 69057563
(3S)-N-[2-[2-(2-fluoro-4-methoxyphenyl)ethyl]-3-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 21027502
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2-methyl-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 58620036
(3S,5S)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)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 21027501
(3S,5R)-4-cyano-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-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 59710280
(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69061595
(2S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-2-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]morpholine-4-carboximidamide
CID 70899889

Frequently Asked Questions

What is the IUPAC name of 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide (CID 24848936) is 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CC(C)NC(C)C3)cc2)c(F)c1.
What is the InChIKey of 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide?
The InChIKey is RVOITWGTMMYROF-OGUNGUFNSA-N. The full InChI is InChI=1S/C33H46FN5O2/c1-20-18-39(19-21(2)36-20)32(38-30-16-25-15-28(22(30)3)33(25,4)5)37-26-10-7-24(8-11-26)31(40)35-14-13-23-9-12-27(41-6)17-29(23)34/h7-12,17,20-22,25,28,30,36H,13-16,18-19H2,1-6H3,(H,35,40)(H,37,38)/t20?,21?,22-,25+,28-,30?/m0/s1.
What are the key properties of 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide?
4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide has a molecular weight of 563.76 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-(3,5-dimethylpiperazin-1-yl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 24848936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).