(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C18H29N5 — CID 133111806

IUPAC(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(C)nc(N2CCC(N3C[C@H]4CCCN[C@H]4C3)CC2)n1
InChIInChI=1S/C18H29N5/c1-13-10-14(2)21-18(20-13)22-8-5-16(6-9-22)23-11-15-4-3-7-19-17(15)12-23/h10,15-17,19H,3-9,11-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyQODMRSASIGMTNF-WBVHZDCISA-N
MW315.46 g/mol
LogP1.75
Rot. Bonds2

About (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 133111806) has the molecular formula C18H29N5 and a molecular weight of 315.46 g/mol. Its IUPAC name is (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID133111806
Molecular FormulaC18H29N5
Molecular Weight315.46 g/mol
Exact Mass315.24
IUPAC Name(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(C)nc(N2CCC(N3C[C@H]4CCCN[C@H]4C3)CC2)n1
InChIInChI=1S/C18H29N5/c1-13-10-14(2)21-18(20-13)22-8-5-16(6-9-22)23-11-15-4-3-7-19-17(15)12-23/h10,15-17,19H,3-9,11-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyQODMRSASIGMTNF-WBVHZDCISA-N
XLogP1.75
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 133111806) is (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1cc(C)nc(N2CCC(N3C[C@H]4CCCN[C@H]4C3)CC2)n1.
What is the InChIKey of (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is QODMRSASIGMTNF-WBVHZDCISA-N. The full InChI is InChI=1S/C18H29N5/c1-13-10-14(2)21-18(20-13)22-8-5-16(6-9-22)23-11-15-4-3-7-19-17(15)12-23/h10,15-17,19H,3-9,11-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 315.46 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 133111806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).