(4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)

C121H185N23O4 — CID 157166068

IUPAC(4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)
SMILESCC(C)c1cc(C2(O)CCOCC2)n(C)n1.CC(C)c1ccc(N2CCO[C@@H]3CNC[C@H]32)cn1.CC(C)c1ccc(N2CCO[C@H]3CNC[C@@H]32)cn1.CC(C)c1ccc2c(n1)C(N(C)C)CCC2.CC(C)c1ccc2c(n1)C(N(C)C)CCC2.CC(C)c1ccc2c(n1)[C@@H](N(C)C)CCC2.CC(C)c1cccc(N2CC3(CCN3)C2)n1.CC(C)c1cccc(N2CC3(CCN3)C2)n1.CC(C)c1cccc(N2CC3(CCN3)C2)n1
InChIInChI=1S/2C14H21N3O.3C14H22N2.3C13H19N3.C12H20N2O2/c2*1-10(2)12-4-3-11(7-16-12)17-5-6-18-14-9-15-8-13(14)17;3*1-10(2)12-9-8-11-6-5-7-13(16(3)4)14(11)15-12;3*1-10(2)11-4-3-5-12(15-11)16-8-13(9-16)6-7-14-13;1-9(2)10-8-11(14(3)13-10)12(15)4-6-16-7-5-12/h2*3-4,7,10,13-15H,5-6,8-9H2,1-2H3;3*8-10,13H,5-7H2,1-4H3;3*3-5,10,14H,6-9H2,1-2H3;8-9,15H,4-7H2,1-3H3/t2*13-,14-;13-;;;;;;/m100....../s1
InChIKeyAMXRSXZRRDFECK-UQYFRFETSA-N
MW2025.97 g/mol
LogP19.01
Rot. Bonds18

About (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)

(4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane) (PubChem CID 157166068) has the molecular formula C121H185N23O4 and a molecular weight of 2025.97 g/mol. Its IUPAC name is (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane).

Molecular Properties

Compound Name(4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)
PubChem CID157166068
Molecular FormulaC121H185N23O4
Molecular Weight2025.97 g/mol
Exact Mass2024.50
IUPAC Name(4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)
SMILESCC(C)c1cc(C2(O)CCOCC2)n(C)n1.CC(C)c1ccc(N2CCO[C@@H]3CNC[C@H]32)cn1.CC(C)c1ccc(N2CCO[C@H]3CNC[C@@H]32)cn1.CC(C)c1ccc2c(n1)C(N(C)C)CCC2.CC(C)c1ccc2c(n1)C(N(C)C)CCC2.CC(C)c1ccc2c(n1)[C@@H](N(C)C)CCC2.CC(C)c1cccc(N2CC3(CCN3)C2)n1.CC(C)c1cccc(N2CC3(CCN3)C2)n1.CC(C)c1cccc(N2CC3(CCN3)C2)n1
InChIInChI=1S/2C14H21N3O.3C14H22N2.3C13H19N3.C12H20N2O2/c2*1-10(2)12-4-3-11(7-16-12)17-5-6-18-14-9-15-8-13(14)17;3*1-10(2)12-9-8-11-6-5-7-13(16(3)4)14(11)15-12;3*1-10(2)11-4-3-5-12(15-11)16-8-13(9-16)6-7-14-13;1-9(2)10-8-11(14(3)13-10)12(15)4-6-16-7-5-12/h2*3-4,7,10,13-15H,5-6,8-9H2,1-2H3;3*8-10,13H,5-7H2,1-4H3;3*3-5,10,14H,6-9H2,1-2H3;8-9,15H,4-7H2,1-3H3/t2*13-,14-;13-;;;;;;/m100....../s1
InChIKeyAMXRSXZRRDFECK-UQYFRFETSA-N
XLogP19.01
TPSA254.93 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002025.97
LogP ≤ 519.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)?
The IUPAC name of (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane) (CID 157166068) is (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane).
What is the SMILES notation for (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)?
The canonical SMILES for (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane) is CC(C)c1cc(C2(O)CCOCC2)n(C)n1.CC(C)c1ccc(N2CCO[C@@H]3CNC[C@H]32)cn1.CC(C)c1ccc(N2CCO[C@H]3CNC[C@@H]32)cn1.CC(C)c1ccc2c(n1)C(N(C)C)CCC2.CC(C)c1ccc2c(n1)C(N(C)C)CCC2.CC(C)c1ccc2c(n1)[C@@H](N(C)C)CCC2.CC(C)c1cccc(N2CC3(CCN3)C2)n1.CC(C)c1cccc(N2CC3(CCN3)C2)n1.CC(C)c1cccc(N2CC3(CCN3)C2)n1.
What is the InChIKey of (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)?
The InChIKey is AMXRSXZRRDFECK-UQYFRFETSA-N. The full InChI is InChI=1S/2C14H21N3O.3C14H22N2.3C13H19N3.C12H20N2O2/c2*1-10(2)12-4-3-11(7-16-12)17-5-6-18-14-9-15-8-13(14)17;3*1-10(2)12-9-8-11-6-5-7-13(16(3)4)14(11)15-12;3*1-10(2)11-4-3-5-12(15-11)16-8-13(9-16)6-7-14-13;1-9(2)10-8-11(14(3)13-10)12(15)4-6-16-7-5-12/h2*3-4,7,10,13-15H,5-6,8-9H2,1-2H3;3*8-10,13H,5-7H2,1-4H3;3*3-5,10,14H,6-9H2,1-2H3;8-9,15H,4-7H2,1-3H3/t2*13-,14-;13-;;;;;;/m100....../s1.
What are the key properties of (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane)?
(4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane) has a molecular weight of 2025.97 g/mol, XLogP of 19.01, 18 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;(4aS,7aS)-4-(6-propan-2-yl-3-pyridinyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;bis(N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine);(8S)-N,N-dimethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-8-amine;4-(1-methyl-3-propan-2-ylpyrazol-5-yl)oxan-4-ol;tris(6-(6-propan-2-yl-2-pyridinyl)-1,6-diazaspiro[3.3]heptane) is sourced from PubChem (CID 157166068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).