1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C33H38N4O5 — CID 10650710

IUPAC1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(C(C)c3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H38N4O5/c1-23(24-7-5-15-34-21-24)35-18-13-27(14-19-35)42-28-9-10-29(31(20-28)40-2)32(38)36-16-11-26(12-17-36)37-30-8-4-3-6-25(30)22-41-33(37)39/h3-10,15,20-21,23,26-27H,11-14,16-19,22H2,1-2H3
InChIKeyKCFRZWANFUYIQH-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.46
Rot. Bonds7

About 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10650710) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10650710
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Name1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC2CCN(C(C)c3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C33H38N4O5/c1-23(24-7-5-15-34-21-24)35-18-13-27(14-19-35)42-28-9-10-29(31(20-28)40-2)32(38)36-16-11-26(12-17-36)37-30-8-4-3-6-25(30)22-41-33(37)39/h3-10,15,20-21,23,26-27H,11-14,16-19,22H2,1-2H3
InChIKeyKCFRZWANFUYIQH-UHFFFAOYSA-N
XLogP5.46
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10650710) is 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC2CCN(C(C)c3cccnc3)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KCFRZWANFUYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-23(24-7-5-15-34-21-24)35-18-13-27(14-19-35)42-28-9-10-29(31(20-28)40-2)32(38)36-16-11-26(12-17-36)37-30-8-4-3-6-25(30)22-41-33(37)39/h3-10,15,20-21,23,26-27H,11-14,16-19,22H2,1-2H3.
What are the key properties of 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 570.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methoxy-4-[1-(1-pyridin-3-ylethyl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10650710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).