N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C22H25N5O4 — CID 169189761

IUPACN-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3(COC3)O4)CC2)cn1
InChIInChI=1S/C22H25N5O4/c1-23-20(28)17-4-3-16(11-24-17)27-8-6-26(7-9-27)12-15-2-5-19-18(10-15)25-21(29)22(31-19)13-30-14-22/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,28)(H,25,29)
InChIKeyMITSIYJFQLTTKN-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.86
Rot. Bonds4

About N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 169189761) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID169189761
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3(COC3)O4)CC2)cn1
InChIInChI=1S/C22H25N5O4/c1-23-20(28)17-4-3-16(11-24-17)27-8-6-26(7-9-27)12-15-2-5-19-18(10-15)25-21(29)22(31-19)13-30-14-22/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,28)(H,25,29)
InChIKeyMITSIYJFQLTTKN-UHFFFAOYSA-N
XLogP0.86
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-5-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189557
N-methyl-5-[4-[(3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189640
N-methyl-5-[4-[[(2S)-3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189750
N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189638
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586901
3-amino-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylic acid
CID 169102595
N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 155586953
5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981704
5-[4-[(2-ethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169189739
N-methyl-5-[4-[(6-oxo-5,7,8,9-tetrahydrocyclopenta[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 166088928
5-[4-[(8-amino-7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171812237
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 169189761) is N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3(COC3)O4)CC2)cn1.
What is the InChIKey of N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is MITSIYJFQLTTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-23-20(28)17-4-3-16(11-24-17)27-8-6-26(7-9-27)12-15-2-5-19-18(10-15)25-21(29)22(31-19)13-30-14-22/h2-5,10-11H,6-9,12-14H2,1H3,(H,23,28)(H,25,29).
What are the key properties of N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169189761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).