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

C22H29N5O — CID 138578974

IUPAC(3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESc1cncc(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C22H29N5O/c1-2-17(12-23-7-1)21-3-4-22(26-25-21)24-20-10-18-14-27(15-19(18)11-20)13-16-5-8-28-9-6-16/h1-4,7,12,16,18-20H,5-6,8-11,13-15H2,(H,24,26)/t18-,19+,20?
InChIKeyNOQMIVUGDYGFDO-YOFSQIOKSA-N
MW379.51 g/mol
LogP3.09
Rot. Bonds5

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

(3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578974) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578974
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESc1cncc(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C22H29N5O/c1-2-17(12-23-7-1)21-3-4-22(26-25-21)24-20-10-18-14-27(15-19(18)11-20)13-16-5-8-28-9-6-16/h1-4,7,12,16,18-20H,5-6,8-11,13-15H2,(H,24,26)/t18-,19+,20?
InChIKeyNOQMIVUGDYGFDO-YOFSQIOKSA-N
XLogP3.09
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-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 (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578974) is (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is c1cncc(-c2ccc(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1.
What is the InChIKey of (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is NOQMIVUGDYGFDO-YOFSQIOKSA-N. The full InChI is InChI=1S/C22H29N5O/c1-2-17(12-23-7-1)21-3-4-22(26-25-21)24-20-10-18-14-27(15-19(18)11-20)13-16-5-8-28-9-6-16/h1-4,7,12,16,18-20H,5-6,8-11,13-15H2,(H,24,26)/t18-,19+,20?.
What are the key properties of (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 379.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(oxan-4-ylmethyl)-N-(6-pyridin-3-ylpyridazin-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 138578974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).