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

C25H33N5O — CID 171539385

IUPAC2-[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
SMILESNC(=O)Cc1cccc(N2CCC[C@H]3[C@@H]2CCN3c2cc(N3CCCCC3)ccn2)c1
InChIInChI=1S/C25H33N5O/c26-24(31)17-19-6-4-7-21(16-19)29-14-5-8-22-23(29)10-15-30(22)25-18-20(9-11-27-25)28-12-2-1-3-13-28/h4,6-7,9,11,16,18,22-23H,1-3,5,8,10,12-15,17H2,(H2,26,31)/t22-,23-/m0/s1
InChIKeyMTEAMTHYMPWULM-GOTSBHOMSA-N
MW419.57 g/mol
LogP3.35
Rot. Bonds5

About 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

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 (PubChem CID 171539385) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171539385
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name2-[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
SMILESNC(=O)Cc1cccc(N2CCC[C@H]3[C@@H]2CCN3c2cc(N3CCCCC3)ccn2)c1
InChIInChI=1S/C25H33N5O/c26-24(31)17-19-6-4-7-21(16-19)29-14-5-8-22-23(29)10-15-30(22)25-18-20(9-11-27-25)28-12-2-1-3-13-28/h4,6-7,9,11,16,18,22-23H,1-3,5,8,10,12-15,17H2,(H2,26,31)/t22-,23-/m0/s1
InChIKeyMTEAMTHYMPWULM-GOTSBHOMSA-N
XLogP3.35
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
(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
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
azane;N-[1-(4-pyrrolidin-1-yl-2-pyridinyl)pyrrolidin-2-yl]benzamide;hydrate
CID 175071538
(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
CID 176933102
1-(2-carbamoyl-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43517516
1-(2-piperidin-1-yl-4-pyridinyl)propan-2-one
CID 83888257
(3-pyrrolidin-1-ylphenyl)methanol
CID 7162062
N-[(3-piperidin-1-ylphenyl)methyl]cyclobutanamine
CID 173207768

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)Cc1cccc(N2CCC[C@H]3[C@@H]2CCN3c2cc(N3CCCCC3)ccn2)c1.
What is the InChIKey of 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?
The InChIKey is MTEAMTHYMPWULM-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33N5O/c26-24(31)17-19-6-4-7-21(16-19)29-14-5-8-22-23(29)10-15-30(22)25-18-20(9-11-27-25)28-12-2-1-3-13-28/h4,6-7,9,11,16,18,22-23H,1-3,5,8,10,12-15,17H2,(H2,26,31)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171539385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).