tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C44H55F4N5O4S — CID 146389381

IUPACtert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C2=CC(C)=C(C(F)(F)F)C([C@@H]3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4C[C@H]3C)C2F)cc1
InChIInChI=1S/C44H55F4N5O4S/c1-26-20-34-35(49-41(58-9)50-40(34)53-19-18-51(23-28(53)3)42(54)57-43(4,5)6)22-33(26)37-38(44(46,47)48)27(2)21-36(39(37)45)52(24-29-10-14-31(55-7)15-11-29)25-30-12-16-32(56-8)17-13-30/h10-17,21,26,28,33,37,39H,18-20,22-25H2,1-9H3/t26-,28+,33-,37?,39?/m1/s1
InChIKeyPTMHFBUQPKHFHU-MHIWWQSJSA-N
MW826.01 g/mol
LogP9.45
Rot. Bonds10

About tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389381) has the molecular formula C44H55F4N5O4S and a molecular weight of 826.01 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389381
Molecular FormulaC44H55F4N5O4S
Molecular Weight826.01 g/mol
Exact Mass825.39
IUPAC Nametert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C2=CC(C)=C(C(F)(F)F)C([C@@H]3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4C[C@H]3C)C2F)cc1
InChIInChI=1S/C44H55F4N5O4S/c1-26-20-34-35(49-41(58-9)50-40(34)53-19-18-51(23-28(53)3)42(54)57-43(4,5)6)22-33(26)37-38(44(46,47)48)27(2)21-36(39(37)45)52(24-29-10-14-31(55-7)15-11-29)25-30-12-16-32(56-8)17-13-30/h10-17,21,26,28,33,37,39H,18-20,22-25H2,1-9H3/t26-,28+,33-,37?,39?/m1/s1
InChIKeyPTMHFBUQPKHFHU-MHIWWQSJSA-N
XLogP9.45
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.01
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389381) is tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)C2=CC(C)=C(C(F)(F)F)C([C@@H]3Cc4nc(SC)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4C[C@H]3C)C2F)cc1.
What is the InChIKey of tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PTMHFBUQPKHFHU-MHIWWQSJSA-N. The full InChI is InChI=1S/C44H55F4N5O4S/c1-26-20-34-35(49-41(58-9)50-40(34)53-19-18-51(23-28(53)3)42(54)57-43(4,5)6)22-33(26)37-38(44(46,47)48)27(2)21-36(39(37)45)52(24-29-10-14-31(55-7)15-11-29)25-30-12-16-32(56-8)17-13-30/h10-17,21,26,28,33,37,39H,18-20,22-25H2,1-9H3/t26-,28+,33-,37?,39?/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 826.01 g/mol, XLogP of 9.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(6R,7R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoro-3-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).