tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C50H58FN7O7S — CID 170961970

IUPACtert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(CO)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C50H58FN7O7S/c1-31-11-16-39(17-12-31)66(62,63)58-24-21-40-42(29-54(7)46(60)44(40)58)34-13-18-43-41(25-34)45(50(30-59,64-38-14-15-38)35-9-8-10-36(51)26-35)53-47(52-43)55-22-19-37(20-23-55)56-27-33(3)57(28-32(56)2)48(61)65-49(4,5)6/h8-13,16-18,21,24-26,29,32-33,37-38,59H,14-15,19-20,22-23,27-28,30H2,1-7H3/t32-,33+,50?/m0/s1
InChIKeyZMTAHUAKSGKYMR-NBOSWZGNSA-N
MW920.12 g/mol
LogP7.35
Rot. Bonds10

About tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 170961970) has the molecular formula C50H58FN7O7S and a molecular weight of 920.12 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID170961970
Molecular FormulaC50H58FN7O7S
Molecular Weight920.12 g/mol
Exact Mass919.41
IUPAC Nametert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(CO)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C50H58FN7O7S/c1-31-11-16-39(17-12-31)66(62,63)58-24-21-40-42(29-54(7)46(60)44(40)58)34-13-18-43-41(25-34)45(50(30-59,64-38-14-15-38)35-9-8-10-36(51)26-35)53-47(52-43)55-22-19-37(20-23-55)56-27-33(3)57(28-32(56)2)48(61)65-49(4,5)6/h8-13,16-18,21,24-26,29,32-33,37-38,59H,14-15,19-20,22-23,27-28,30H2,1-7H3/t32-,33+,50?/m0/s1
InChIKeyZMTAHUAKSGKYMR-NBOSWZGNSA-N
XLogP7.35
TPSA152.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.12
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 170961970) is tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]7C)CC6)nc(C(CO)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is ZMTAHUAKSGKYMR-NBOSWZGNSA-N. The full InChI is InChI=1S/C50H58FN7O7S/c1-31-11-16-39(17-12-31)66(62,63)58-24-21-40-42(29-54(7)46(60)44(40)58)34-13-18-43-41(25-34)45(50(30-59,64-38-14-15-38)35-9-8-10-36(51)26-35)53-47(52-43)55-22-19-37(20-23-55)56-27-33(3)57(28-32(56)2)48(61)65-49(4,5)6/h8-13,16-18,21,24-26,29,32-33,37-38,59H,14-15,19-20,22-23,27-28,30H2,1-7H3/t32-,33+,50?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 920.12 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[1-[4-[1-cyclopropyloxy-1-(3-fluorophenyl)-2-hydroxyethyl]-6-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).