tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C44H43FN4O5 — CID 158392888

IUPACtert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)C1
InChIInChI=1S/C44H43FN4O5/c1-44(2,3)54-43(52)48-19-7-11-37(48)36-24-33(25-46-36)31-16-15-28-21-30(14-13-29(28)22-31)32-17-18-34-35(23-32)47-40(39(45)41(34)50)38-12-8-20-49(38)42(51)53-26-27-9-5-4-6-10-27/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50)/t37-,38?/m0/s1
InChIKeyXWUHPESSFDHWLZ-AIQPRDSRSA-N
MW726.85 g/mol
LogP9.55
Rot. Bonds6

About tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158392888) has the molecular formula C44H43FN4O5 and a molecular weight of 726.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID158392888
Molecular FormulaC44H43FN4O5
Molecular Weight726.85 g/mol
Exact Mass726.32
IUPAC Nametert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)C1
InChIInChI=1S/C44H43FN4O5/c1-44(2,3)54-43(52)48-19-7-11-37(48)36-24-33(25-46-36)31-16-15-28-21-30(14-13-29(28)22-31)32-17-18-34-35(23-32)47-40(39(45)41(34)50)38-12-8-20-49(38)42(51)53-26-27-9-5-4-6-10-27/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50)/t37-,38?/m0/s1
InChIKeyXWUHPESSFDHWLZ-AIQPRDSRSA-N
XLogP9.55
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.85
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 158392888) is tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)ccc3c2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XWUHPESSFDHWLZ-AIQPRDSRSA-N. The full InChI is InChI=1S/C44H43FN4O5/c1-44(2,3)54-43(52)48-19-7-11-37(48)36-24-33(25-46-36)31-16-15-28-21-30(14-13-29(28)22-31)32-17-18-34-35(23-32)47-40(39(45)41(34)50)38-12-8-20-49(38)42(51)53-26-27-9-5-4-6-10-27/h4-6,9-10,13-18,21-23,25,37-38H,7-8,11-12,19-20,24,26H2,1-3H3,(H,47,50)/t37-,38?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 726.85 g/mol, XLogP of 9.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158392888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).