(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C22H30N4O3 — CID 139517551

IUPAC(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC(c4ccnc5c4CCCC5)CC3)C[C@H]2N1
InChIInChI=1S/C22H30N4O3/c27-21-14-29-20-8-12-26(13-19(20)24-21)22(28)25-10-6-15(7-11-25)16-5-9-23-18-4-2-1-3-17(16)18/h5,9,15,19-20H,1-4,6-8,10-14H2,(H,24,27)/t19-,20?/m1/s1
InChIKeyVAFNBKSXWDRICJ-FIWHBWSRSA-N
MW398.51 g/mol
LogP1.85
Rot. Bonds1

About (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 139517551) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID139517551
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1COC2CCN(C(=O)N3CCC(c4ccnc5c4CCCC5)CC3)C[C@H]2N1
InChIInChI=1S/C22H30N4O3/c27-21-14-29-20-8-12-26(13-19(20)24-21)22(28)25-10-6-15(7-11-25)16-5-9-23-18-4-2-1-3-17(16)18/h5,9,15,19-20H,1-4,6-8,10-14H2,(H,24,27)/t19-,20?/m1/s1
InChIKeyVAFNBKSXWDRICJ-FIWHBWSRSA-N
XLogP1.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 139517551) is (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1COC2CCN(C(=O)N3CCC(c4ccnc5c4CCCC5)CC3)C[C@H]2N1.
What is the InChIKey of (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VAFNBKSXWDRICJ-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-21-14-29-20-8-12-26(13-19(20)24-21)22(28)25-10-6-15(7-11-25)16-5-9-23-18-4-2-1-3-17(16)18/h5,9,15,19-20H,1-4,6-8,10-14H2,(H,24,27)/t19-,20?/m1/s1.
What are the key properties of (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 398.51 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 139517551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).