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

C33H38N4O6 — CID 91462519

IUPAC1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(C(O)c3cccnc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H38N4O6/c1-22-27(7-5-15-34-22)31(38)36-18-13-25(14-19-36)43-26-9-10-28(30(20-26)41-2)32(39)35-16-11-24(12-17-35)37-29-8-4-3-6-23(29)21-42-33(37)40/h3-10,15,20,24-25,31,38H,11-14,16-19,21H2,1-2H3
InChIKeyIIROZCXZWSDDCQ-UHFFFAOYSA-N
MW586.69 g/mol
LogP4.69
Rot. Bonds7

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

1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 91462519) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID91462519
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(C(O)c3cccnc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H38N4O6/c1-22-27(7-5-15-34-22)31(38)36-18-13-25(14-19-36)43-26-9-10-28(30(20-26)41-2)32(39)35-16-11-24(12-17-35)37-29-8-4-3-6-23(29)21-42-33(37)40/h3-10,15,20,24-25,31,38H,11-14,16-19,21H2,1-2H3
InChIKeyIIROZCXZWSDDCQ-UHFFFAOYSA-N
XLogP4.69
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 91462519) is 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC2CCN(C(O)c3cccnc3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is IIROZCXZWSDDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-22-27(7-5-15-34-22)31(38)36-18-13-25(14-19-36)43-26-9-10-28(30(20-26)41-2)32(39)35-16-11-24(12-17-35)37-29-8-4-3-6-23(29)21-42-33(37)40/h3-10,15,20,24-25,31,38H,11-14,16-19,21H2,1-2H3.
What are the key properties of 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 586.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[1-[hydroxy-(2-methyl-3-pyridinyl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 91462519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).