tert-butyl (3R)-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-methylpiperidine-1-carboxylate

C50H66FN5O5 — CID 146389373

About tert-butyl (3R)-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-methylpiperidine-1-carboxylate

tert-butyl (3R)-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-methylpiperidine-1-carboxylate (PubChem CID 146389373) has the molecular formula C50H66FN5O5 and a molecular weight of 836.11 g/mol. Its IUPAC name is tert-butyl (3R)-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-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-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-methylpiperidine-1-carboxylate
• PubChem CID: 146389373
• Molecular Formula: C50H66FN5O5
• Molecular Weight: 836.11 g/mol
• Exact Mass: 835.50
• IUPAC Name: tert-butyl (3R)-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-methylpiperidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1
• InChI: InChI=1S/C50H66FN5O5/c1-31-25-44(56(28-35-13-17-38(58-9)18-14-35)29-36-15-19-39(59-10)20-16-36)46(51)45(34(31)4)41-26-43-42(24-32(41)2)47(53-48(52-43)60-30-37-12-11-22-54(37)8)40-21-23-55(27-33(40)3)49(57)61-50(5,6)7/h13-20,25,32-33,37,40-41H,11-12,21-24,26-30H2,1-10H3/t32?,33-,37-,40?,41?/m0/s1
• InChIKey: SLUOHLKIBJHPDY-VTYIMMGWSA-N
• XLogP: 9.81
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.11
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-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-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-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-methylpiperidine-1-carboxylate (CID 146389373) is tert-butyl (3R)-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-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-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-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-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-methylpiperidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C)c(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CC3C)c2F)cc1.

What is the InChIKey of tert-butyl (3R)-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-methylpiperidine-1-carboxylate?

The InChIKey is SLUOHLKIBJHPDY-VTYIMMGWSA-N. The full InChI is InChI=1S/C50H66FN5O5/c1-31-25-44(56(28-35-13-17-38(58-9)18-14-35)29-36-15-19-39(59-10)20-16-36)46(51)45(34(31)4)41-26-43-42(24-32(41)2)47(53-48(52-43)60-30-37-12-11-22-54(37)8)40-21-23-55(27-33(40)3)49(57)61-50(5,6)7/h13-20,25,32-33,37,40-41H,11-12,21-24,26-30H2,1-10H3/t32?,33-,37-,40?,41?/m0/s1.

What are the key properties of tert-butyl (3R)-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-methylpiperidine-1-carboxylate?

tert-butyl (3R)-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-methylpiperidine-1-carboxylate has a molecular weight of 836.11 g/mol, XLogP of 9.81, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-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-methylpiperidine-1-carboxylate is sourced from PubChem (CID 146389373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).