(2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C54H55FN8O6 — CID 174231850

IUPAC(2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2CCN(c3nc(C(CNC(=O)OCC4c5ccccc5-c5ccccc54)(OC4CC4)c4ccccc4F)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C54H55FN8O6/c1-32-28-63(53(66)67)33(2)27-62(32)35-21-24-61(25-22-35)51-58-47-19-16-34(43-29-60(3)50(64)48-41(43)20-23-56-48)26-42(47)49(59-51)54(69-36-17-18-36,45-14-8-9-15-46(45)55)31-57-52(65)68-30-44-39-12-6-4-10-37(39)38-11-5-7-13-40(38)44/h4-16,19-20,23,26,29,32-33,35-36,44,56H,17-18,21-22,24-25,27-28,30-31H2,1-3H3,(H,57,65)(H,66,67)/t32-,33+,54?/m0/s1
InChIKeyPLYQQIBPZXTHBY-CXCWIJQUSA-N
MW931.08 g/mol
LogP8.62
Rot. Bonds11

About (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 174231850) has the molecular formula C54H55FN8O6 and a molecular weight of 931.08 g/mol. Its IUPAC name is (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
PubChem CID174231850
Molecular FormulaC54H55FN8O6
Molecular Weight931.08 g/mol
Exact Mass930.42
IUPAC Name(2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(C2CCN(c3nc(C(CNC(=O)OCC4c5ccccc5-c5ccccc54)(OC4CC4)c4ccccc4F)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)[C@@H](C)CN1C(=O)O
InChIInChI=1S/C54H55FN8O6/c1-32-28-63(53(66)67)33(2)27-62(32)35-21-24-61(25-22-35)51-58-47-19-16-34(43-29-60(3)50(64)48-41(43)20-23-56-48)26-42(47)49(59-51)54(69-36-17-18-36,45-14-8-9-15-46(45)55)31-57-52(65)68-30-44-39-12-6-4-10-37(39)38-11-5-7-13-40(38)44/h4-16,19-20,23,26,29,32-33,35-36,44,56H,17-18,21-22,24-25,27-28,30-31H2,1-3H3,(H,57,65)(H,66,67)/t32-,33+,54?/m0/s1
InChIKeyPLYQQIBPZXTHBY-CXCWIJQUSA-N
XLogP8.62
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.08
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 174231850) is (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is C[C@@H]1CN(C2CCN(c3nc(C(CNC(=O)OCC4c5ccccc5-c5ccccc54)(OC4CC4)c4ccccc4F)c4cc(-c5cn(C)c(=O)c6[nH]ccc56)ccc4n3)CC2)[C@@H](C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is PLYQQIBPZXTHBY-CXCWIJQUSA-N. The full InChI is InChI=1S/C54H55FN8O6/c1-32-28-63(53(66)67)33(2)27-62(32)35-21-24-61(25-22-35)51-58-47-19-16-34(43-29-60(3)50(64)48-41(43)20-23-56-48)26-42(47)49(59-51)54(69-36-17-18-36,45-14-8-9-15-46(45)55)31-57-52(65)68-30-44-39-12-6-4-10-37(39)38-11-5-7-13-40(38)44/h4-16,19-20,23,26,29,32-33,35-36,44,56H,17-18,21-22,24-25,27-28,30-31H2,1-3H3,(H,57,65)(H,66,67)/t32-,33+,54?/m0/s1.
What are the key properties of (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[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-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 931.08 g/mol, XLogP of 8.62, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[1-[4-[1-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-fluorophenyl)ethyl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174231850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).