(3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid

C38H45FN4O4 — CID 167665131

IUPAC(3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc([C@@H](CCN3CC[C@H](C(=O)O)[C@@H](F)C3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O
InChIInChI=1S/C38H45FN4O4/c1-22-15-27(20-40-36(22)45)24-7-5-23(6-8-24)25(11-13-43-14-12-29(37(46)47)30(39)21-43)18-35(44)34-19-33-32(42-34)17-26-16-28(38(2,3)4)9-10-31(26)41-33/h5-8,15,17,20,25,28-30H,9-14,16,18-19,21H2,1-4H3,(H,40,45)(H,46,47)/t25-,28-,29-,30-/m0/s1
InChIKeyZTWJQPLTIHFXHM-ABYARXGNSA-N
MW640.80 g/mol
LogP6.40
Rot. Bonds9

About (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid

(3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid (PubChem CID 167665131) has the molecular formula C38H45FN4O4 and a molecular weight of 640.80 g/mol. Its IUPAC name is (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid
PubChem CID167665131
Molecular FormulaC38H45FN4O4
Molecular Weight640.80 g/mol
Exact Mass640.34
IUPAC Name(3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc([C@@H](CCN3CC[C@H](C(=O)O)[C@@H](F)C3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O
InChIInChI=1S/C38H45FN4O4/c1-22-15-27(20-40-36(22)45)24-7-5-23(6-8-24)25(11-13-43-14-12-29(37(46)47)30(39)21-43)18-35(44)34-19-33-32(42-34)17-26-16-28(38(2,3)4)9-10-31(26)41-33/h5-8,15,17,20,25,28-30H,9-14,16,18-19,21H2,1-4H3,(H,40,45)(H,46,47)/t25-,28-,29-,30-/m0/s1
InChIKeyZTWJQPLTIHFXHM-ABYARXGNSA-N
XLogP6.40
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid (CID 167665131) is (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid is Cc1cc(-c2ccc([C@@H](CCN3CC[C@H](C(=O)O)[C@@H](F)C3)CC(=O)C3=Nc4cc5c(nc4C3)CC[C@H](C(C)(C)C)C5)cc2)c[nH]c1=O.
What is the InChIKey of (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid?
The InChIKey is ZTWJQPLTIHFXHM-ABYARXGNSA-N. The full InChI is InChI=1S/C38H45FN4O4/c1-22-15-27(20-40-36(22)45)24-7-5-23(6-8-24)25(11-13-43-14-12-29(37(46)47)30(39)21-43)18-35(44)34-19-33-32(42-34)17-26-16-28(38(2,3)4)9-10-31(26)41-33/h5-8,15,17,20,25,28-30H,9-14,16,18-19,21H2,1-4H3,(H,40,45)(H,46,47)/t25-,28-,29-,30-/m0/s1.
What are the key properties of (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid?
(3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid has a molecular weight of 640.80 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3S)-5-[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-3H-pyrrolo[3,2-b]quinolin-2-yl]-3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]-5-oxopentyl]-3-fluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 167665131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).