(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

C25H32N4 — CID 171540454

IUPAC(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCc1cccc(N2CCC[C@@H]3[C@H]2CCN3c2cc(N3CC4CC(C4)C3)ccn2)c1
InChIInChI=1S/C25H32N4/c1-18-4-2-5-22(12-18)28-10-3-6-23-24(28)8-11-29(23)25-15-21(7-9-26-25)27-16-19-13-20(14-19)17-27/h2,4-5,7,9,12,15,19-20,23-24H,3,6,8,10-11,13-14,16-17H2,1H3/t19?,20?,23-,24-/m1/s1
InChIKeyWMOZALKRRPBZRN-KBTIEJEYSA-N
MW388.56 g/mol
LogP4.48
Rot. Bonds3

About (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (PubChem CID 171540454) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
PubChem CID171540454
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCc1cccc(N2CCC[C@@H]3[C@H]2CCN3c2cc(N3CC4CC(C4)C3)ccn2)c1
InChIInChI=1S/C25H32N4/c1-18-4-2-5-22(12-18)28-10-3-6-23-24(28)8-11-29(23)25-15-21(7-9-26-25)27-16-19-13-20(14-19)17-27/h2,4-5,7,9,12,15,19-20,23-24H,3,6,8,10-11,13-14,16-17H2,1H3/t19?,20?,23-,24-/m1/s1
InChIKeyWMOZALKRRPBZRN-KBTIEJEYSA-N
XLogP4.48
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol
CID 176995802
4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
CID 171539670
(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
CID 171539664
2-[3-[(3aS,7aS)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]phenyl]acetamide
CID 171539385
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171539449
3-[3-[(3aS,7aS)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]phenyl]propanamide
CID 176995918
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
CID 176933365
2-(3-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930620
N-[(3R)-1-(3-methylphenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine
CID 171540040
3-(3-methylphenyl)-3,6-diazabicyclo[3.1.1]heptane
CID 84770848
4-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 72862236
N-methyl-1-(4-methyl-2-pyridinyl)piperidin-3-amine
CID 62547429

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The IUPAC name of (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (CID 171540454) is (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is Cc1cccc(N2CCC[C@@H]3[C@H]2CCN3c2cc(N3CC4CC(C4)C3)ccn2)c1.
What is the InChIKey of (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The InChIKey is WMOZALKRRPBZRN-KBTIEJEYSA-N. The full InChI is InChI=1S/C25H32N4/c1-18-4-2-5-22(12-18)28-10-3-6-23-24(28)8-11-29(23)25-15-21(7-9-26-25)27-16-19-13-20(14-19)17-27/h2,4-5,7,9,12,15,19-20,23-24H,3,6,8,10-11,13-14,16-17H2,1H3/t19?,20?,23-,24-/m1/s1.
What are the key properties of (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine has a molecular weight of 388.56 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 171540454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).