(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

C34H43FN6O2 — CID 70899837

IUPAC(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
SMILESCOc1ccc(CCn2cnc3cc(N/C(=N\C[C@@H]4CC[C@@H]5C(C)(C)C56C[C@@H]46)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C34H43FN6O2/c1-21-19-40(14-12-36-21)32(37-18-23-6-10-30-33(2,3)34(30)17-27(23)34)39-24-7-9-26-29(15-24)38-20-41(31(26)42)13-11-22-5-8-25(43-4)16-28(22)35/h5,7-9,15-16,20-21,23,27,30,36H,6,10-14,17-19H2,1-4H3,(H,37,39)/t21-,23-,27-,30+,34?/m0/s1
InChIKeyBAAZBKPAFXXYHC-HLRZLIQFSA-N
MW586.76 g/mol
LogP4.92
Rot. Bonds7

About (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

(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 (PubChem CID 70899837) has the molecular formula C34H43FN6O2 and a molecular weight of 586.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70899837
Molecular FormulaC34H43FN6O2
Molecular Weight586.76 g/mol
Exact Mass586.34
IUPAC Name(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
SMILESCOc1ccc(CCn2cnc3cc(N/C(=N\C[C@@H]4CC[C@@H]5C(C)(C)C56C[C@@H]46)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
InChIInChI=1S/C34H43FN6O2/c1-21-19-40(14-12-36-21)32(37-18-23-6-10-30-33(2,3)34(30)17-27(23)34)39-24-7-9-26-29(15-24)38-20-41(31(26)42)13-11-22-5-8-25(43-4)16-28(22)35/h5,7-9,15-16,20-21,23,27,30,36H,6,10-14,17-19H2,1-4H3,(H,37,39)/t21-,23-,27-,30+,34?/m0/s1
InChIKeyBAAZBKPAFXXYHC-HLRZLIQFSA-N
XLogP4.92
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.76
LogP ≤ 54.92
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 (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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-[6-fluoro-3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,3,4,4,5-pentamethylcyclohexyl]piperazine-1-carboximidamide
CID 59290994
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCn2cnc3cc(N/C(=N\C[C@@H]4CC[C@@H]5C(C)(C)C56C[C@@H]46)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1.
What is the InChIKey of (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?
The InChIKey is BAAZBKPAFXXYHC-HLRZLIQFSA-N. The full InChI is InChI=1S/C34H43FN6O2/c1-21-19-40(14-12-36-21)32(37-18-23-6-10-30-33(2,3)34(30)17-27(23)34)39-24-7-9-26-29(15-24)38-20-41(31(26)42)13-11-22-5-8-25(43-4)16-28(22)35/h5,7-9,15-16,20-21,23,27,30,36H,6,10-14,17-19H2,1-4H3,(H,37,39)/t21-,23-,27-,30+,34?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.76 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70899837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).