methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

C37H47N3O6 — CID 11721497

IUPACmethyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.CN1CCOC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C20H28N2O5.C17H19NO/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h5-9H,4,10-15H2,1-3H3;2-10,17H,11-13H2,1H3
InChIKeyLUGRCSJIIKWORM-UHFFFAOYSA-N
MW629.80 g/mol
LogP5.24
Rot. Bonds8

About methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine

methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 11721497) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID11721497
Molecular FormulaC37H47N3O6
Molecular Weight629.80 g/mol
Exact Mass629.35
IUPAC Namemethyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.CN1CCOC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C20H28N2O5.C17H19NO/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h5-9H,4,10-15H2,1-3H3;2-10,17H,11-13H2,1H3
InChIKeyLUGRCSJIIKWORM-UHFFFAOYSA-N
XLogP5.24
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 11721497) is methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1.CN1CCOC(c2ccccc2)c2ccccc2C1.
What is the InChIKey of methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is LUGRCSJIIKWORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.C17H19NO/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h5-9H,4,10-15H2,1-3H3;2-10,17H,11-13H2,1H3.
What are the key properties of methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine?
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 629.80 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 11721497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).