(3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C29H39N5O3 — CID 162655364

IUPAC(3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCN1CCN(c2cccc([C@H](CC(=O)O)C(=O)N3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)CC1
InChIInChI=1S/C29H39N5O3/c1-32-14-16-33(17-15-32)25-6-2-4-23(18-25)26(19-27(35)36)29(37)34-13-11-21(20-34)7-9-24-10-8-22-5-3-12-30-28(22)31-24/h2,4,6,8,10,18,21,26H,3,5,7,9,11-17,19-20H2,1H3,(H,30,31)(H,35,36)/t21-,26+/m1/s1
InChIKeyQEDWYURCTRDSED-RLWLMLJZSA-N
MW505.66 g/mol
LogP3.23
Rot. Bonds8

About (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162655364) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162655364
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name(3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCN1CCN(c2cccc([C@H](CC(=O)O)C(=O)N3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)CC1
InChIInChI=1S/C29H39N5O3/c1-32-14-16-33(17-15-32)25-6-2-4-23(18-25)26(19-27(35)36)29(37)34-13-11-21(20-34)7-9-24-10-8-22-5-3-12-30-28(22)31-24/h2,4,6,8,10,18,21,26H,3,5,7,9,11-17,19-20H2,1H3,(H,30,31)(H,35,36)/t21-,26+/m1/s1
InChIKeyQEDWYURCTRDSED-RLWLMLJZSA-N
XLogP3.23
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 162655364) is (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is CN1CCN(c2cccc([C@H](CC(=O)O)C(=O)N3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)CC1.
What is the InChIKey of (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is QEDWYURCTRDSED-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-32-14-16-33(17-15-32)25-6-2-4-23(18-25)26(19-27(35)36)29(37)34-13-11-21(20-34)7-9-24-10-8-22-5-3-12-30-28(22)31-24/h2,4,6,8,10,18,21,26H,3,5,7,9,11-17,19-20H2,1H3,(H,30,31)(H,35,36)/t21-,26+/m1/s1.
What are the key properties of (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 505.66 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 162655364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).