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

C48H62FIN6O5 — CID 146389391

IUPACtert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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(I)c([C@H]3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4C[C@@H]3C)c2F)cc1
InChIInChI=1S/C48H62FIN6O5/c1-30-23-39-40(51-46(60-29-35-11-10-20-53(35)7)52-45(39)56-22-21-54(26-32(56)3)47(57)61-48(4,5)6)25-38(30)42-43(49)41(24-31(2)44(42)50)55(27-33-12-16-36(58-8)17-13-33)28-34-14-18-37(59-9)19-15-34/h12-19,24,30,32,35,38H,10-11,20-23,25-29H2,1-9H3/t30-,32-,35-,38-/m0/s1
InChIKeyJICROQRWXIQDIH-VULDSQSOSA-N
MW948.96 g/mol
LogP9.19
Rot. Bonds12

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

tert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146389391) has the molecular formula C48H62FIN6O5 and a molecular weight of 948.96 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146389391
Molecular FormulaC48H62FIN6O5
Molecular Weight948.96 g/mol
Exact Mass948.38
IUPAC Nametert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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(I)c([C@H]3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4C[C@@H]3C)c2F)cc1
InChIInChI=1S/C48H62FIN6O5/c1-30-23-39-40(51-46(60-29-35-11-10-20-53(35)7)52-45(39)56-22-21-54(26-32(56)3)47(57)61-48(4,5)6)25-38(30)42-43(49)41(24-31(2)44(42)50)55(27-33-12-16-36(58-8)17-13-33)28-34-14-18-37(59-9)19-15-34/h12-19,24,30,32,35,38H,10-11,20-23,25-29H2,1-9H3/t30-,32-,35-,38-/m0/s1
InChIKeyJICROQRWXIQDIH-VULDSQSOSA-N
XLogP9.19
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.96
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146389391) is tert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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(I)c([C@H]3Cc4nc(OC[C@@H]5CCCN5C)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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is JICROQRWXIQDIH-VULDSQSOSA-N. The full InChI is InChI=1S/C48H62FIN6O5/c1-30-23-39-40(51-46(60-29-35-11-10-20-53(35)7)52-45(39)56-22-21-54(26-32(56)3)47(57)61-48(4,5)6)25-38(30)42-43(49)41(24-31(2)44(42)50)55(27-33-12-16-36(58-8)17-13-33)28-34-14-18-37(59-9)19-15-34/h12-19,24,30,32,35,38H,10-11,20-23,25-29H2,1-9H3/t30-,32-,35-,38-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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 948.96 g/mol, XLogP of 9.19, 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-[(6S,7S)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-iodo-5-methylphenyl]-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 146389391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).