[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone

C30H32ClN7O3 — CID 139362671

IUPAC[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nc3c(N4CCC(O)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C30H32ClN7O3/c31-22-7-5-21(6-8-22)30(40)11-14-36(15-12-30)24-2-1-13-38-27(24)34-29(35-38)33-23-9-3-20(4-10-23)28(39)37-16-17-41-26-19-32-18-25(26)37/h1-10,13,25-26,32,40H,11-12,14-19H2,(H,33,35)/t25-,26+/m1/s1
InChIKeyAWMRQVWMFWXHFM-FTJBHMTQSA-N
MW574.09 g/mol
LogP3.43
Rot. Bonds5

About [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone (PubChem CID 139362671) has the molecular formula C30H32ClN7O3 and a molecular weight of 574.09 g/mol. Its IUPAC name is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
PubChem CID139362671
Molecular FormulaC30H32ClN7O3
Molecular Weight574.09 g/mol
Exact Mass573.23
IUPAC Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
SMILESO=C(c1ccc(Nc2nc3c(N4CCC(O)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C30H32ClN7O3/c31-22-7-5-21(6-8-22)30(40)11-14-36(15-12-30)24-2-1-13-38-27(24)34-29(35-38)33-23-9-3-20(4-10-23)28(39)37-16-17-41-26-19-32-18-25(26)37/h1-10,13,25-26,32,40H,11-12,14-19H2,(H,33,35)/t25-,26+/m1/s1
InChIKeyAWMRQVWMFWXHFM-FTJBHMTQSA-N
XLogP3.43
TPSA107.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.09
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone?
The IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone (CID 139362671) is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone is O=C(c1ccc(Nc2nc3c(N4CCC(O)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone?
The InChIKey is AWMRQVWMFWXHFM-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H32ClN7O3/c31-22-7-5-21(6-8-22)30(40)11-14-36(15-12-30)24-2-1-13-38-27(24)34-29(35-38)33-23-9-3-20(4-10-23)28(39)37-16-17-41-26-19-32-18-25(26)37/h1-10,13,25-26,32,40H,11-12,14-19H2,(H,33,35)/t25-,26+/m1/s1.
What are the key properties of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone?
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone has a molecular weight of 574.09 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 139362671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).