6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid

C18H26N4O3 — CID 168795078

IUPAC6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N[C@H]2C[C@@H]3CN[C@@H](CC4CCOCC4)[C@H]3C2)nn1
InChIInChI=1S/C18H26N4O3/c23-18(24)15-1-2-17(22-21-15)20-13-8-12-10-19-16(14(12)9-13)7-11-3-5-25-6-4-11/h1-2,11-14,16,19H,3-10H2,(H,20,22)(H,23,24)/t12-,13+,14+,16+/m1/s1
InChIKeyCXQCZWOFSQHGLX-HOSILWTGSA-N
MW346.43 g/mol
LogP1.77
Rot. Bonds5

About 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid

6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid (PubChem CID 168795078) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid
PubChem CID168795078
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N[C@H]2C[C@@H]3CN[C@@H](CC4CCOCC4)[C@H]3C2)nn1
InChIInChI=1S/C18H26N4O3/c23-18(24)15-1-2-17(22-21-15)20-13-8-12-10-19-16(14(12)9-13)7-11-3-5-25-6-4-11/h1-2,11-14,16,19H,3-10H2,(H,20,22)(H,23,24)/t12-,13+,14+,16+/m1/s1
InChIKeyCXQCZWOFSQHGLX-HOSILWTGSA-N
XLogP1.77
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid with MolForge

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Related Compounds

N-[3-[6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]phenyl]cyclopropanecarboxamide
CID 165403937
5-[6-[[(3S,3aS,5S,6aS)-3-(cyclohexylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-1-methylpyridin-2-one
CID 163370158
6-(cyclooctylamino)pyridazine-3-carboxylic acid
CID 60792420
(3aS)-N-(6-morpholin-4-ylpyridazin-3-yl)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138578320
[6-(cyclohexylamino)pyridazin-3-yl]-morpholin-4-ylmethanone
CID 109112814
3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile
CID 168795143
N-(oxan-4-yl)-6-[(1-propylpiperidin-4-yl)amino]pyridazine-3-carboxamide
CID 133383535
6-[(3-ethyl-2-methylcyclopentyl)amino]pyridazine-3-carboxylic acid
CID 64923554
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
6-hydrazinyl-N-methyl-N-(oxan-4-ylmethyl)pyridazine-3-carboxamide
CID 63707773
5-(oxan-4-ylmethylamino)pyridine-2-carboxylic acid
CID 115490926
6-[(2-cyclopropyloxan-4-yl)amino]-N-methylpyridazine-3-carboxamide
CID 133473132

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid (CID 168795078) is 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N[C@H]2C[C@@H]3CN[C@@H](CC4CCOCC4)[C@H]3C2)nn1.
What is the InChIKey of 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid?
The InChIKey is CXQCZWOFSQHGLX-HOSILWTGSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-18(24)15-1-2-17(22-21-15)20-13-8-12-10-19-16(14(12)9-13)7-11-3-5-25-6-4-11/h1-2,11-14,16,19H,3-10H2,(H,20,22)(H,23,24)/t12-,13+,14+,16+/m1/s1.
What are the key properties of 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid?
6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,3aS,5S,6aS)-3-(oxan-4-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 168795078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).