[(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone

C21H21N5O — CID 110139120

IUPAC[(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone
SMILESO=C(c1cccc2ncccc12)N1C[C@H]2CC[C@@H](Nc3cccnn3)[C@H]2C1
InChIInChI=1S/C21H21N5O/c27-21(16-4-1-6-18-15(16)5-2-10-22-18)26-12-14-8-9-19(17(14)13-26)24-20-7-3-11-23-25-20/h1-7,10-11,14,17,19H,8-9,12-13H2,(H,24,25)/t14-,17+,19-/m1/s1
InChIKeyOHAHAZHXXNVFDZ-DKSSEZFCSA-N
MW359.43 g/mol
LogP2.99
Rot. Bonds3

About [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone

[(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone (PubChem CID 110139120) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone
PubChem CID110139120
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name[(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone
SMILESO=C(c1cccc2ncccc12)N1C[C@H]2CC[C@@H](Nc3cccnn3)[C@H]2C1
InChIInChI=1S/C21H21N5O/c27-21(16-4-1-6-18-15(16)5-2-10-22-18)26-12-14-8-9-19(17(14)13-26)24-20-7-3-11-23-25-20/h1-7,10-11,14,17,19H,8-9,12-13H2,(H,24,25)/t14-,17+,19-/m1/s1
InChIKeyOHAHAZHXXNVFDZ-DKSSEZFCSA-N
XLogP2.99
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone?
The IUPAC name of [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone (CID 110139120) is [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone is O=C(c1cccc2ncccc12)N1C[C@H]2CC[C@@H](Nc3cccnn3)[C@H]2C1.
What is the InChIKey of [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone?
The InChIKey is OHAHAZHXXNVFDZ-DKSSEZFCSA-N. The full InChI is InChI=1S/C21H21N5O/c27-21(16-4-1-6-18-15(16)5-2-10-22-18)26-12-14-8-9-19(17(14)13-26)24-20-7-3-11-23-25-20/h1-7,10-11,14,17,19H,8-9,12-13H2,(H,24,25)/t14-,17+,19-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone?
[(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone has a molecular weight of 359.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(pyridazin-3-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-quinolin-5-ylmethanone is sourced from PubChem (CID 110139120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).