[2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate

C26H32N8O4 — CID 167495252

IUPAC[2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
SMILESCC[C@H]1COCc2nnc(-c3cccc(N4Cc5c(cc(N(C)C(C)C)nc5COC(=O)NC)C4=O)n3)n21
InChIInChI=1S/C26H32N8O4/c1-6-16-12-37-14-23-30-31-24(34(16)23)19-8-7-9-21(28-19)33-11-18-17(25(33)35)10-22(32(5)15(2)3)29-20(18)13-38-26(36)27-4/h7-10,15-16H,6,11-14H2,1-5H3,(H,27,36)/t16-/m0/s1
InChIKeyDJYAXMPZOFFHPT-INIZCTEOSA-N
MW520.59 g/mol
LogP3.08
Rot. Bonds7

About [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate

[2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (PubChem CID 167495252) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
PubChem CID167495252
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name[2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
SMILESCC[C@H]1COCc2nnc(-c3cccc(N4Cc5c(cc(N(C)C(C)C)nc5COC(=O)NC)C4=O)n3)n21
InChIInChI=1S/C26H32N8O4/c1-6-16-12-37-14-23-30-31-24(34(16)23)19-8-7-9-21(28-19)33-11-18-17(25(33)35)10-22(32(5)15(2)3)29-20(18)13-38-26(36)27-4/h7-10,15-16H,6,11-14H2,1-5H3,(H,27,36)/t16-/m0/s1
InChIKeyDJYAXMPZOFFHPT-INIZCTEOSA-N
XLogP3.08
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?
The IUPAC name of [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate (CID 167495252) is [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate.
What is the SMILES notation for [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?
The canonical SMILES for [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate is CC[C@H]1COCc2nnc(-c3cccc(N4Cc5c(cc(N(C)C(C)C)nc5COC(=O)NC)C4=O)n3)n21.
What is the InChIKey of [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?
The InChIKey is DJYAXMPZOFFHPT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-6-16-12-37-14-23-30-31-24(34(16)23)19-8-7-9-21(28-19)33-11-18-17(25(33)35)10-22(32(5)15(2)3)29-20(18)13-38-26(36)27-4/h7-10,15-16H,6,11-14H2,1-5H3,(H,27,36)/t16-/m0/s1.
What are the key properties of [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate?
[2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate has a molecular weight of 520.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(5S)-5-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 167495252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).