1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C29H32N4O5 — CID 19690949

IUPAC1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC(C)CNc2ccccn2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C29H32N4O5/c1-20(18-31-27-9-5-6-14-30-27)38-23-10-11-24(26(17-23)36-2)28(34)32-15-12-22(13-16-32)33-25-8-4-3-7-21(25)19-37-29(33)35/h3-11,14,17,20,22H,12-13,15-16,18-19H2,1-2H3,(H,30,31)
InChIKeyXPNZVVHIVRMNLH-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.73
Rot. Bonds8

About 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 19690949) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID19690949
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(OC(C)CNc2ccccn2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C29H32N4O5/c1-20(18-31-27-9-5-6-14-30-27)38-23-10-11-24(26(17-23)36-2)28(34)32-15-12-22(13-16-32)33-25-8-4-3-7-21(25)19-37-29(33)35/h3-11,14,17,20,22H,12-13,15-16,18-19H2,1-2H3,(H,30,31)
InChIKeyXPNZVVHIVRMNLH-UHFFFAOYSA-N
XLogP4.73
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70107219
1-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-5-methyl-4H-3,1-benzoxazin-2-one
CID 70107033
1-[1-[4-[1-[(2,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10722297
1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one;hydrochloride
CID 157010696
1-[1-[4-[1-[(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10555563
1-[1-[2-methoxy-4-[1-[(4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10841081
1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10454139
1-[1-[4-[1-[(2,6-diethyl-4-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70063750
3-amino-1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 18960742
N-[3-[2-chloro-5-methoxy-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]piperidine-4-carboxamide
CID 70103716
ethyl 1-[1-(4-ethoxy-2-methoxybenzoyl)piperidin-4-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate
CID 19030985

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 19690949) is 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(OC(C)CNc2ccccn2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is XPNZVVHIVRMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-20(18-31-27-9-5-6-14-30-27)38-23-10-11-24(26(17-23)36-2)28(34)32-15-12-22(13-16-32)33-25-8-4-3-7-21(25)19-37-29(33)35/h3-11,14,17,20,22H,12-13,15-16,18-19H2,1-2H3,(H,30,31).
What are the key properties of 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 516.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-methoxy-4-[1-(pyridin-2-ylamino)propan-2-yloxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 19690949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).