N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide

C22H29N3O6 — CID 6723925

IUPACN-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@H](CO)NC(=O)C2=CC(=O)CC(C)(C)O2)CC1
InChIInChI=1S/C22H29N3O6/c1-22(2)13-15(27)12-19(31-22)20(28)23-16(14-26)21(29)25-10-8-24(9-11-25)17-6-4-5-7-18(17)30-3/h4-7,12,16,26H,8-11,13-14H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyXUBQZGOFXVQGEB-INIZCTEOSA-N
MW431.49 g/mol
LogP0.47
Rot. Bonds6

About N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide

N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide (PubChem CID 6723925) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
PubChem CID6723925
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC NameN-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@H](CO)NC(=O)C2=CC(=O)CC(C)(C)O2)CC1
InChIInChI=1S/C22H29N3O6/c1-22(2)13-15(27)12-19(31-22)20(28)23-16(14-26)21(29)25-10-8-24(9-11-25)17-6-4-5-7-18(17)30-3/h4-7,12,16,26H,8-11,13-14H2,1-3H3,(H,23,28)/t16-/m0/s1
InChIKeyXUBQZGOFXVQGEB-INIZCTEOSA-N
XLogP0.47
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide (CID 6723925) is N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide is COc1ccccc1N1CCN(C(=O)[C@H](CO)NC(=O)C2=CC(=O)CC(C)(C)O2)CC1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
The InChIKey is XUBQZGOFXVQGEB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-22(2)13-15(27)12-19(31-22)20(28)23-16(14-26)21(29)25-10-8-24(9-11-25)17-6-4-5-7-18(17)30-3/h4-7,12,16,26H,8-11,13-14H2,1-3H3,(H,23,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide is sourced from PubChem (CID 6723925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).