(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide

C28H37N5O2 — CID 95068897

IUPAC(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C28H37N5O2/c1-3-31(4-2)18-11-17-29-27(34)23-14-10-19-32(21-23)26-28(35)33(20-22-12-6-5-7-13-22)25-16-9-8-15-24(25)30-26/h5-9,12-13,15-16,23H,3-4,10-11,14,17-21H2,1-2H3,(H,29,34)/t23-/m0/s1
InChIKeyKFAOZGQNESBFFS-QHCPKHFHSA-N
MW475.64 g/mol
LogP3.51
Rot. Bonds10

About (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide

(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide (PubChem CID 95068897) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
PubChem CID95068897
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
SMILESCCN(CC)CCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C28H37N5O2/c1-3-31(4-2)18-11-17-29-27(34)23-14-10-19-32(21-23)26-28(35)33(20-22-12-6-5-7-13-22)25-16-9-8-15-24(25)30-26/h5-9,12-13,15-16,23H,3-4,10-11,14,17-21H2,1-2H3,(H,29,34)/t23-/m0/s1
InChIKeyKFAOZGQNESBFFS-QHCPKHFHSA-N
XLogP3.51
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide (CID 95068897) is (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide is CCN(CC)CCCNC(=O)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?
The InChIKey is KFAOZGQNESBFFS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-3-31(4-2)18-11-17-29-27(34)23-14-10-19-32(21-23)26-28(35)33(20-22-12-6-5-7-13-22)25-16-9-8-15-24(25)30-26/h5-9,12-13,15-16,23H,3-4,10-11,14,17-21H2,1-2H3,(H,29,34)/t23-/m0/s1.
What are the key properties of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide?
(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 95068897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).