N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide

C29H29N5O2 — CID 73348797

IUPACN-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIInChI=1S/C29H29N5O2/c1-21(35)31-27(19-22-9-3-2-4-10-22)29(36)34-17-15-33(16-18-34)28-20-26(25-13-7-8-14-30-25)32-24-12-6-5-11-23(24)28/h2-14,20,27H,15-19H2,1H3,(H,31,35)/t27-/m0/s1
InChIKeyRTTRPGNGUNHCDS-MHZLTWQESA-N
MW479.58 g/mol
LogP3.69
Rot. Bonds6

About N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide

N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide (PubChem CID 73348797) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide
PubChem CID73348797
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIInChI=1S/C29H29N5O2/c1-21(35)31-27(19-22-9-3-2-4-10-22)29(36)34-17-15-33(16-18-34)28-20-26(25-13-7-8-14-30-25)32-24-12-6-5-11-23(24)28/h2-14,20,27H,15-19H2,1H3,(H,31,35)/t27-/m0/s1
InChIKeyRTTRPGNGUNHCDS-MHZLTWQESA-N
XLogP3.69
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide (CID 73348797) is N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1.
What is the InChIKey of N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide?
The InChIKey is RTTRPGNGUNHCDS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N5O2/c1-21(35)31-27(19-22-9-3-2-4-10-22)29(36)34-17-15-33(16-18-34)28-20-26(25-13-7-8-14-30-25)32-24-12-6-5-11-23(24)28/h2-14,20,27H,15-19H2,1H3,(H,31,35)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide?
N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide has a molecular weight of 479.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-3-phenyl-1-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 73348797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).