benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C22H24ClN5O4 — CID 171557668

IUPACbenzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](Nc3nc(Cl)nn4cccc34)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H24ClN5O4/c1-22(2)31-17-12-27(21(29)30-13-14-7-4-3-5-8-14)11-15(18(17)32-22)24-19-16-9-6-10-28(16)26-20(23)25-19/h3-10,15,17-18H,11-13H2,1-2H3,(H,24,25,26)/t15-,17-,18+/m0/s1
InChIKeyGMUMPPVFSGIMQT-RYQLBKOJSA-N
MW457.92 g/mol
LogP3.34
Rot. Bonds4

About benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 171557668) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID171557668
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Namebenzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](Nc3nc(Cl)nn4cccc34)CN(C(=O)OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C22H24ClN5O4/c1-22(2)31-17-12-27(21(29)30-13-14-7-4-3-5-8-14)11-15(18(17)32-22)24-19-16-9-6-10-28(16)26-20(23)25-19/h3-10,15,17-18H,11-13H2,1-2H3,(H,24,25,26)/t15-,17-,18+/m0/s1
InChIKeyGMUMPPVFSGIMQT-RYQLBKOJSA-N
XLogP3.34
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

benzyl (3S,4R,5S)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4,5-dihydroxypiperidine-1-carboxylate
CID 171557952
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171557863
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 163263295
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 171557668) is benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC1(C)O[C@@H]2[C@@H](Nc3nc(Cl)nn4cccc34)CN(C(=O)OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is GMUMPPVFSGIMQT-RYQLBKOJSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c1-22(2)31-17-12-27(21(29)30-13-14-7-4-3-5-8-14)11-15(18(17)32-22)24-19-16-9-6-10-28(16)26-20(23)25-19/h3-10,15,17-18H,11-13H2,1-2H3,(H,24,25,26)/t15-,17-,18+/m0/s1.
What are the key properties of benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 457.92 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,7S,7aR)-7-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 171557668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).