(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-carboxylic acid

C46H50FN7O7S — CID 174208539

IUPAC(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-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CO)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C46H50FN7O7S/c1-28-8-13-36(14-9-28)62(59,60)54-21-18-37-39(26-50(4)43(56)41(37)54)31-10-15-40-38(22-31)42(46(27-55,61-35-11-12-35)32-6-5-7-33(47)23-32)49-44(48-40)51-19-16-34(17-20-51)52-24-30(3)53(45(57)58)25-29(52)2/h5-10,13-15,18,21-23,26,29-30,34-35,55H,11-12,16-17,19-20,24-25,27H2,1-4H3,(H,57,58)/t29-,30+,46?/m0/s1
InChIKeyLXKPHYGKVGWKFW-DKDCJXGMSA-N
MW864.01 g/mol
LogP6.09
Rot. Bonds10

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 174208539) has the molecular formula C46H50FN7O7S and a molecular weight of 864.01 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID174208539
Molecular FormulaC46H50FN7O7S
Molecular Weight864.01 g/mol
Exact Mass863.35
IUPAC Name(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-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CO)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1
InChIInChI=1S/C46H50FN7O7S/c1-28-8-13-36(14-9-28)62(59,60)54-21-18-37-39(26-50(4)43(56)41(37)54)31-10-15-40-38(22-31)42(46(27-55,61-35-11-12-35)32-6-5-7-33(47)23-32)49-44(48-40)51-19-16-34(17-20-51)52-24-30(3)53(45(57)58)25-29(52)2/h5-10,13-15,18,21-23,26,29-30,34-35,55H,11-12,16-17,19-20,24-25,27H2,1-4H3,(H,57,58)/t29-,30+,46?/m0/s1
InChIKeyLXKPHYGKVGWKFW-DKDCJXGMSA-N
XLogP6.09
TPSA163.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.01
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 174208539) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCC(N7C[C@@H](C)N(C(=O)O)C[C@@H]7C)CC6)nc(C(CO)(OC6CC6)c6cccc(F)c6)c5c4)cn(C)c(=O)c32)cc1.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is LXKPHYGKVGWKFW-DKDCJXGMSA-N. The full InChI is InChI=1S/C46H50FN7O7S/c1-28-8-13-36(14-9-28)62(59,60)54-21-18-37-39(26-50(4)43(56)41(37)54)31-10-15-40-38(22-31)42(46(27-55,61-35-11-12-35)32-6-5-7-33(47)23-32)49-44(48-40)51-19-16-34(17-20-51)52-24-30(3)53(45(57)58)25-29(52)2/h5-10,13-15,18,21-23,26,29-30,34-35,55H,11-12,16-17,19-20,24-25,27H2,1-4H3,(H,57,58)/t29-,30+,46?/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 864.01 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 174208539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).