tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C36H47F3N6O5S — CID 146389349

IUPACtert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(C)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)n2)cc1
InChIInChI=1S/C36H47F3N6O5S/c1-21-16-27-28(40-33(51(9,47)48)42-32(27)45-15-14-44(19-23(45)3)34(46)50-35(4,5)6)18-26(21)31-30(36(37,38)39)22(2)17-29(41-31)43(7)20-24-10-12-25(49-8)13-11-24/h10-13,17,21,23,26H,14-16,18-20H2,1-9H3/t21?,23-,26?/m0/s1
InChIKeyVZOJUTODRCIQIE-JEPVQIMHSA-N
MW732.87 g/mol
LogP6.21
Rot. Bonds7

About tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389349) has the molecular formula C36H47F3N6O5S and a molecular weight of 732.87 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389349
Molecular FormulaC36H47F3N6O5S
Molecular Weight732.87 g/mol
Exact Mass732.33
IUPAC Nametert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(C)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)n2)cc1
InChIInChI=1S/C36H47F3N6O5S/c1-21-16-27-28(40-33(51(9,47)48)42-32(27)45-15-14-44(19-23(45)3)34(46)50-35(4,5)6)18-26(21)31-30(36(37,38)39)22(2)17-29(41-31)43(7)20-24-10-12-25(49-8)13-11-24/h10-13,17,21,23,26H,14-16,18-20H2,1-9H3/t21?,23-,26?/m0/s1
InChIKeyVZOJUTODRCIQIE-JEPVQIMHSA-N
XLogP6.21
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-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-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389349) is tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(C)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)n2)cc1.
What is the InChIKey of tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VZOJUTODRCIQIE-JEPVQIMHSA-N. The full InChI is InChI=1S/C36H47F3N6O5S/c1-21-16-27-28(40-33(51(9,47)48)42-32(27)45-15-14-44(19-23(45)3)34(46)50-35(4,5)6)18-26(21)31-30(36(37,38)39)22(2)17-29(41-31)43(7)20-24-10-12-25(49-8)13-11-24/h10-13,17,21,23,26H,14-16,18-20H2,1-9H3/t21?,23-,26?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 732.87 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).