1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C25H31N3O3 — CID 110145715

IUPAC1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccc(OCCCN)c3)CC[C@H]21
InChIInChI=1S/C25H31N3O3/c1-18(29)28-17-22(19-7-3-2-4-8-19)23-16-27(13-11-24(23)28)25(30)20-9-5-10-21(15-20)31-14-6-12-26/h2-5,7-10,15,22-24H,6,11-14,16-17,26H2,1H3/t22-,23-,24-/m1/s1
InChIKeyKZKKAZIYCALNMC-WXFUMESZSA-N
MW421.54 g/mol
LogP2.89
Rot. Bonds6

About 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 110145715) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID110145715
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccc(OCCCN)c3)CC[C@H]21
InChIInChI=1S/C25H31N3O3/c1-18(29)28-17-22(19-7-3-2-4-8-19)23-16-27(13-11-24(23)28)25(30)20-9-5-10-21(15-20)31-14-6-12-26/h2-5,7-10,15,22-24H,6,11-14,16-17,26H2,1H3/t22-,23-,24-/m1/s1
InChIKeyKZKKAZIYCALNMC-WXFUMESZSA-N
XLogP2.89
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

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CID 129454849
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[3-(2-aminoethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone;hydrochloride
CID 120727696
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 110145715) is 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccc(OCCCN)c3)CC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is KZKKAZIYCALNMC-WXFUMESZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(29)28-17-22(19-7-3-2-4-8-19)23-16-27(13-11-24(23)28)25(30)20-9-5-10-21(15-20)31-14-6-12-26/h2-5,7-10,15,22-24H,6,11-14,16-17,26H2,1H3/t22-,23-,24-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 421.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 110145715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).