1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C33H37N3O5 — CID 10721511

IUPAC1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(Cc3ccccc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H37N3O5/c1-39-31-21-28(41-27-15-17-34(18-16-27)22-24-7-3-2-4-8-24)11-12-29(31)32(37)35-19-13-26(14-20-35)36-30-10-6-5-9-25(30)23-40-33(36)38/h2-12,21,26-27H,13-20,22-23H2,1H3
InChIKeyPZXNJBACJZRIPC-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.50
Rot. Bonds7

About 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10721511) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10721511
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Name1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(Cc3ccccc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H37N3O5/c1-39-31-21-28(41-27-15-17-34(18-16-27)22-24-7-3-2-4-8-24)11-12-29(31)32(37)35-19-13-26(14-20-35)36-30-10-6-5-9-25(30)23-40-33(36)38/h2-12,21,26-27H,13-20,22-23H2,1H3
InChIKeyPZXNJBACJZRIPC-UHFFFAOYSA-N
XLogP5.50
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one 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 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10721511) is 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC2CCN(Cc3ccccc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is PZXNJBACJZRIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-39-31-21-28(41-27-15-17-34(18-16-27)22-24-7-3-2-4-8-24)11-12-29(31)32(37)35-19-13-26(14-20-35)36-30-10-6-5-9-25(30)23-40-33(36)38/h2-12,21,26-27H,13-20,22-23H2,1H3.
What are the key properties of 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 555.68 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1-benzylpiperidin-4-yl)oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10721511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).