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

C26H35N5O — CID 176995918

IUPAC3-[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
SMILESNC(=O)CCc1cccc(N2CCC[C@H]3[C@@H]2CCN3c2cc(N3CCCCC3)ccn2)c1
InChIInChI=1S/C26H35N5O/c27-25(32)10-9-20-6-4-7-22(18-20)30-16-5-8-23-24(30)12-17-31(23)26-19-21(11-13-28-26)29-14-2-1-3-15-29/h4,6-7,11,13,18-19,23-24H,1-3,5,8-10,12,14-17H2,(H2,27,32)/t23-,24-/m0/s1
InChIKeyDWWRKGZWUUIHCP-ZEQRLZLVSA-N
MW433.60 g/mol
LogP3.74
Rot. Bonds6

About 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

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 (PubChem CID 176995918) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176995918
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name3-[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
SMILESNC(=O)CCc1cccc(N2CCC[C@H]3[C@@H]2CCN3c2cc(N3CCCCC3)ccn2)c1
InChIInChI=1S/C26H35N5O/c27-25(32)10-9-20-6-4-7-22(18-20)30-16-5-8-23-24(30)12-17-31(23)26-19-21(11-13-28-26)29-14-2-1-3-15-29/h4,6-7,11,13,18-19,23-24H,1-3,5,8-10,12,14-17H2,(H2,27,32)/t23-,24-/m0/s1
InChIKeyDWWRKGZWUUIHCP-ZEQRLZLVSA-N
XLogP3.74
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CCc1cccc(N2CCC[C@H]3[C@@H]2CCN3c2cc(N3CCCCC3)ccn2)c1.
What is the InChIKey of 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?
The InChIKey is DWWRKGZWUUIHCP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H35N5O/c27-25(32)10-9-20-6-4-7-22(18-20)30-16-5-8-23-24(30)12-17-31(23)26-19-21(11-13-28-26)29-14-2-1-3-15-29/h4,6-7,11,13,18-19,23-24H,1-3,5,8-10,12,14-17H2,(H2,27,32)/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176995918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).