tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C49H65FN6O5 — CID 146389368

IUPACtert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C49H65FN6O5/c1-31-25-43(55(28-35-13-17-38(58-9)18-14-35)29-36-15-19-39(59-10)20-16-36)45(50)44(34(31)4)40-26-42-41(24-32(40)2)46(52-47(51-42)60-30-37-12-11-21-53(37)8)56-23-22-54(27-33(56)3)48(57)61-49(5,6)7/h13-20,25,32-33,37,40H,11-12,21-24,26-30H2,1-10H3/t32?,33-,37-,40?/m0/s1
InChIKeyPWSHLZLUGBIQNA-WDMHWTNRSA-N
MW837.09 g/mol
LogP8.89
Rot. Bonds12

About tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389368) has the molecular formula C49H65FN6O5 and a molecular weight of 837.09 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389368
Molecular FormulaC49H65FN6O5
Molecular Weight837.09 g/mol
Exact Mass836.50
IUPAC Nametert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
InChIInChI=1S/C49H65FN6O5/c1-31-25-43(55(28-35-13-17-38(58-9)18-14-35)29-36-15-19-39(59-10)20-16-36)45(50)44(34(31)4)40-26-42-41(24-32(40)2)46(52-47(51-42)60-30-37-12-11-21-53(37)8)56-23-22-54(27-33(56)3)48(57)61-49(5,6)7/h13-20,25,32-33,37,40H,11-12,21-24,26-30H2,1-10H3/t32?,33-,37-,40?/m0/s1
InChIKeyPWSHLZLUGBIQNA-WDMHWTNRSA-N
XLogP8.89
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.09
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389368) is tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1.
What is the InChIKey of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PWSHLZLUGBIQNA-WDMHWTNRSA-N. The full InChI is InChI=1S/C49H65FN6O5/c1-31-25-43(55(28-35-13-17-38(58-9)18-14-35)29-36-15-19-39(59-10)20-16-36)45(50)44(34(31)4)40-26-42-41(24-32(40)2)46(52-47(51-42)60-30-37-12-11-21-53(37)8)56-23-22-54(27-33(56)3)48(57)61-49(5,6)7/h13-20,25,32-33,37,40H,11-12,21-24,26-30H2,1-10H3/t32?,33-,37-,40?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 837.09 g/mol, XLogP of 8.89, 12 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-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5,6-dimethylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146389368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).