(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

C35H49N5O5 — CID 170355927

IUPAC(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)C[C@H]1ON(C(=O)O)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCN(Cc3ccccc3)Cc3ccccc3)N2C1=O
InChIInChI=1S/C35H49N5O5/c1-26(2)22-31-34(42)39-30(33(41)38(29-17-20-36(3)21-18-29)25-32(39)40(45-31)35(43)44)16-10-11-19-37(23-27-12-6-4-7-13-27)24-28-14-8-5-9-15-28/h4-9,12-15,26,29-32H,10-11,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?/m0/s1
InChIKeyFJJGXPFXQDIYKN-JGIBFQFJSA-N
MW619.81 g/mol
LogP4.66
Rot. Bonds12

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

(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (PubChem CID 170355927) has the molecular formula C35H49N5O5 and a molecular weight of 619.81 g/mol. Its IUPAC name is (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
PubChem CID170355927
Molecular FormulaC35H49N5O5
Molecular Weight619.81 g/mol
Exact Mass619.37
IUPAC Name(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)C[C@H]1ON(C(=O)O)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCN(Cc3ccccc3)Cc3ccccc3)N2C1=O
InChIInChI=1S/C35H49N5O5/c1-26(2)22-31-34(42)39-30(33(41)38(29-17-20-36(3)21-18-29)25-32(39)40(45-31)35(43)44)16-10-11-19-37(23-27-12-6-4-7-13-27)24-28-14-8-5-9-15-28/h4-9,12-15,26,29-32H,10-11,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?/m0/s1
InChIKeyFJJGXPFXQDIYKN-JGIBFQFJSA-N
XLogP4.66
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 54.66
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 (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The IUPAC name of (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (CID 170355927) is (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is CC(C)C[C@H]1ON(C(=O)O)C2CN(C3CCN(C)CC3)C(=O)[C@H](CCCCN(Cc3ccccc3)Cc3ccccc3)N2C1=O.
What is the InChIKey of (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The InChIKey is FJJGXPFXQDIYKN-JGIBFQFJSA-N. The full InChI is InChI=1S/C35H49N5O5/c1-26(2)22-31-34(42)39-30(33(41)38(29-17-20-36(3)21-18-29)25-32(39)40(45-31)35(43)44)16-10-11-19-37(23-27-12-6-4-7-13-27)24-28-14-8-5-9-15-28/h4-9,12-15,26,29-32H,10-11,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?/m0/s1.
What are the key properties of (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid has a molecular weight of 619.81 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is sourced from PubChem (CID 170355927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).