benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C38H50N6O5 — CID 167003990

IUPACbenzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCNCc3ccc4ccccc4n3)N2C1=O
InChIInChI=1S/C38H50N6O5/c1-27(2)23-34-37(46)43-33(15-9-10-20-39-24-30-17-16-29-13-7-8-14-32(29)40-30)36(45)42(31-18-21-41(3)22-19-31)25-35(43)44(49-34)38(47)48-26-28-11-5-4-6-12-28/h4-8,11-14,16-17,27,31,33-35,39H,9-10,15,18-26H2,1-3H3/t33-,34+,35?/m0/s1
InChIKeyAAGAIQTUMDSUNM-GWDKEWMYSA-N
MW670.86 g/mol
LogP4.95
Rot. Bonds12

About benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 167003990) has the molecular formula C38H50N6O5 and a molecular weight of 670.86 g/mol. Its IUPAC name is benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID167003990
Molecular FormulaC38H50N6O5
Molecular Weight670.86 g/mol
Exact Mass670.38
IUPAC Namebenzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCNCc3ccc4ccccc4n3)N2C1=O
InChIInChI=1S/C38H50N6O5/c1-27(2)23-34-37(46)43-33(15-9-10-20-39-24-30-17-16-29-13-7-8-14-32(29)40-30)36(45)42(31-18-21-41(3)22-19-31)25-35(43)44(49-34)38(47)48-26-28-11-5-4-6-12-28/h4-8,11-14,16-17,27,31,33-35,39H,9-10,15,18-26H2,1-3H3/t33-,34+,35?/m0/s1
InChIKeyAAGAIQTUMDSUNM-GWDKEWMYSA-N
XLogP4.95
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The IUPAC name of benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 167003990) is benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.
What is the SMILES notation for benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The canonical SMILES for benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CC(C)C[C@H]1ON(C(=O)OCc2ccccc2)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCNCc3ccc4ccccc4n3)N2C1=O.
What is the InChIKey of benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is AAGAIQTUMDSUNM-GWDKEWMYSA-N. The full InChI is InChI=1S/C38H50N6O5/c1-27(2)23-34-37(46)43-33(15-9-10-20-39-24-30-17-16-29-13-7-8-14-32(29)40-30)36(45)42(31-18-21-41(3)22-19-31)25-35(43)44(49-34)38(47)48-26-28-11-5-4-6-12-28/h4-8,11-14,16-17,27,31,33-35,39H,9-10,15,18-26H2,1-3H3/t33-,34+,35?/m0/s1.
What are the key properties of benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 670.86 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 167003990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).