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

C12H17N3O — CID 115558672

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone
SMILESNc1c[nH]c(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C12H17N3O/c13-10-4-11(14-5-10)12(16)15-6-8-2-1-3-9(8)7-15/h4-5,8-9,14H,1-3,6-7,13H2
InChIKeyNTTHVTQYWMBGFB-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.47
Rot. Bonds1

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

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone (PubChem CID 115558672) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone
PubChem CID115558672
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone
SMILESNc1c[nH]c(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C12H17N3O/c13-10-4-11(14-5-10)12(16)15-6-8-2-1-3-9(8)7-15/h4-5,8-9,14H,1-3,6-7,13H2
InChIKeyNTTHVTQYWMBGFB-UHFFFAOYSA-N
XLogP1.47
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-1H-pyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666945
(4-amino-1H-pyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43642092
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride
CID 115562674
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
(4-amino-1H-pyrrol-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604483
(4-amino-1H-pyrrol-2-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 61114248
(4-amino-1H-pyrrol-2-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43644014
4-amino-N,N-dicyclohexyl-1H-pyrrole-2-carboxamide
CID 43642543
(4-amino-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43641928
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-amino-1H-pyrrol-2-yl)methanone
CID 81096509
2-[1-(4-amino-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 61110354
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one
CID 166390782

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone (CID 115558672) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone is Nc1c[nH]c(C(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone?
The InChIKey is NTTHVTQYWMBGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-10-4-11(14-5-10)12(16)15-6-8-2-1-3-9(8)7-15/h4-5,8-9,14H,1-3,6-7,13H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(4-amino-1H-pyrrol-2-yl)methanone has a molecular weight of 219.29 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 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-(4-amino-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 115558672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).