3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone (PubChem CID 107524658) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name	3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone
PubChem CID	107524658
Molecular Formula	C16H19N3O
Molecular Weight	269.35 g/mol
Exact Mass	269.15
IUPAC Name	3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone
SMILES	NCC#Cc1cccnc1C(=O)N1CC2CCCC2C1
InChI	InChI=1S/C16H19N3O/c17-8-2-6-12-7-3-9-18-15(12)16(20)19-10-13-4-1-5-14(13)11-19/h3,7,9,13-14H,1,4-5,8,10-11,17H2
InChIKey	JMACPROTFCYQSF-UHFFFAOYSA-N
XLogP	1.26
TPSA	59.22 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	1
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.35
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone?

The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone (CID 107524658) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone.

What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone?

The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone is NCC#Cc1cccnc1C(=O)N1CC2CCCC2C1.

What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone?

The InChIKey is JMACPROTFCYQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c17-8-2-6-12-7-3-9-18-15(12)16(20)19-10-13-4-1-5-14(13)11-19/h3,7,9,13-14H,1,4-5,8,10-11,17H2.

What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone?

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone has a molecular weight of 269.35 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-2-pyridinyl]methanone is sourced from PubChem (CID 107524658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).