(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C23H30N4O — CID 138578253

IUPAC(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESc1ccc(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIInChI=1S/C23H30N4O/c1-2-4-18(5-3-1)22-6-7-23(26-25-22)24-21-12-19-15-27(16-20(19)13-21)14-17-8-10-28-11-9-17/h1-7,17,19-21H,8-16H2,(H,24,26)/t19-,20+,21?
InChIKeyLNJNVHASYGIIGW-WCRBZPEASA-N
MW378.52 g/mol
LogP3.69
Rot. Bonds5

About (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578253) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578253
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESc1ccc(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1
InChIInChI=1S/C23H30N4O/c1-2-4-18(5-3-1)22-6-7-23(26-25-22)24-21-12-19-15-27(16-20(19)13-21)14-17-8-10-28-11-9-17/h1-7,17,19-21H,8-16H2,(H,24,26)/t19-,20+,21?
InChIKeyLNJNVHASYGIIGW-WCRBZPEASA-N
XLogP3.69
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578253) is (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is c1ccc(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)cc1.
What is the InChIKey of (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is LNJNVHASYGIIGW-WCRBZPEASA-N. The full InChI is InChI=1S/C23H30N4O/c1-2-4-18(5-3-1)22-6-7-23(26-25-22)24-21-12-19-15-27(16-20(19)13-21)14-17-8-10-28-11-9-17/h1-7,17,19-21H,8-16H2,(H,24,26)/t19-,20+,21?.
What are the key properties of (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 378.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(oxan-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 138578253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).