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

C30H37N3O6 — CID 19691009

IUPAC1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC(C)C2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C30H37N3O6/c1-20(22-10-14-31(15-11-22)21(2)34)39-25-8-9-26(28(18-25)37-3)29(35)32-16-12-24(13-17-32)33-27-7-5-4-6-23(27)19-38-30(33)36/h4-9,18,20,22,24H,10-17,19H2,1-3H3
InChIKeyUZDNXCMOPAZSAM-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.48
Rot. Bonds6

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

1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 19691009) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID19691009
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC(C)C2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C30H37N3O6/c1-20(22-10-14-31(15-11-22)21(2)34)39-25-8-9-26(28(18-25)37-3)29(35)32-16-12-24(13-17-32)33-27-7-5-4-6-23(27)19-38-30(33)36/h4-9,18,20,22,24H,10-17,19H2,1-3H3
InChIKeyUZDNXCMOPAZSAM-UHFFFAOYSA-N
XLogP4.48
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 19691009) is 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC(C)C2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is UZDNXCMOPAZSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-20(22-10-14-31(15-11-22)21(2)34)39-25-8-9-26(28(18-25)37-3)29(35)32-16-12-24(13-17-32)33-27-7-5-4-6-23(27)19-38-30(33)36/h4-9,18,20,22,24H,10-17,19H2,1-3H3.
What are the key properties of 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 535.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-(1-acetylpiperidin-4-yl)ethoxy]-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 19691009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).