(3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide

C35H45FN6O2 — CID 59710148

IUPAC(3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide
SMILESCOc1ccc(CCn2cnc3cc(N/C(=N\C[C@@H]4CC[C@@H]5C(C)(C)C56C[C@@H]46)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C35H45FN6O2/c1-21-18-42(19-22(2)39-21)33(37-17-24-7-11-31-34(3,4)35(31)16-28(24)35)40-25-8-10-27-30(14-25)38-20-41(32(27)43)13-12-23-6-9-26(44-5)15-29(23)36/h6,8-10,14-15,20-22,24,28,31,39H,7,11-13,16-19H2,1-5H3,(H,37,40)/t21-,22+,24-,28-,31+,35?/m0/s1
InChIKeyVUYQCYYLMVQCEV-TUUWUARTSA-N
MW600.78 g/mol
LogP5.31
Rot. Bonds7

About (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide

(3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide (PubChem CID 59710148) has the molecular formula C35H45FN6O2 and a molecular weight of 600.78 g/mol. Its IUPAC name is (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide
PubChem CID59710148
Molecular FormulaC35H45FN6O2
Molecular Weight600.78 g/mol
Exact Mass600.36
IUPAC Name(3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide
SMILESCOc1ccc(CCn2cnc3cc(N/C(=N\C[C@@H]4CC[C@@H]5C(C)(C)C56C[C@@H]46)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C35H45FN6O2/c1-21-18-42(19-22(2)39-21)33(37-17-24-7-11-31-34(3,4)35(31)16-28(24)35)40-25-8-10-27-30(14-25)38-20-41(32(27)43)13-12-23-6-9-26(44-5)15-29(23)36/h6,8-10,14-15,20-22,24,28,31,39H,7,11-13,16-19H2,1-5H3,(H,37,40)/t21-,22+,24-,28-,31+,35?/m0/s1
InChIKeyVUYQCYYLMVQCEV-TUUWUARTSA-N
XLogP5.31
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide with MolForge

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Related Compounds

(3S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide
CID 70899837
(3R,5S)-N'-(2,3-dihydro-1H-inden-2-yl)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide
CID 59710270
(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide
CID 70899861
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
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide
CID 143055470
(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,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,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
(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-(trifluoromethyl)-N'-[(1S,2S)-2,4,4-trimethylcyclohexyl]piperazine-1-carboximidamide
CID 58730551
(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
(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
(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 (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?
The IUPAC name of (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide (CID 59710148) is (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide.
What is the SMILES notation for (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?
The canonical SMILES for (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N\C[C@@H]4CC[C@@H]5C(C)(C)C56C[C@@H]46)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?
The InChIKey is VUYQCYYLMVQCEV-TUUWUARTSA-N. The full InChI is InChI=1S/C35H45FN6O2/c1-21-18-42(19-22(2)39-21)33(37-17-24-7-11-31-34(3,4)35(31)16-28(24)35)40-25-8-10-27-30(14-25)38-20-41(32(27)43)13-12-23-6-9-26(44-5)15-29(23)36/h6,8-10,14-15,20-22,24,28,31,39H,7,11-13,16-19H2,1-5H3,(H,37,40)/t21-,22+,24-,28-,31+,35?/m0/s1.
What are the key properties of (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide?
(3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide has a molecular weight of 600.78 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N'-[[(3S,4R,7R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3,5-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 59710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).