(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C24H27N5O2S — CID 166793825

IUPAC(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1cccnc1CN1C[C@H]2CC(Nc3ccc(S(=O)(=O)c4ccccc4)nn3)C[C@H]2C1
InChIInChI=1S/C24H27N5O2S/c1-17-6-5-11-25-22(17)16-29-14-18-12-20(13-19(18)15-29)26-23-9-10-24(28-27-23)32(30,31)21-7-3-2-4-8-21/h2-11,18-20H,12-16H2,1H3,(H,26,27)/t18-,19+,20?
InChIKeyNEZMFWNNKVZUOK-YOFSQIOKSA-N
MW449.58 g/mol
LogP3.34
Rot. Bonds6

About (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 166793825) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID166793825
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1cccnc1CN1C[C@H]2CC(Nc3ccc(S(=O)(=O)c4ccccc4)nn3)C[C@H]2C1
InChIInChI=1S/C24H27N5O2S/c1-17-6-5-11-25-22(17)16-29-14-18-12-20(13-19(18)15-29)26-23-9-10-24(28-27-23)32(30,31)21-7-3-2-4-8-21/h2-11,18-20H,12-16H2,1H3,(H,26,27)/t18-,19+,20?
InChIKeyNEZMFWNNKVZUOK-YOFSQIOKSA-N
XLogP3.34
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Related Compounds

(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 166793899
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794
2-[(3-fluoroazetidin-1-yl)methyl]-3-methylpyridine
CID 130684002
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
6-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)pyridazin-3-amine
CID 53198931
N-cycloheptyl-6-(3,4-dimethylphenyl)sulfonylpyridazin-3-amine
CID 53073339
2-N,2-N-dimethyl-4-N-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 175649508
5-[6-[[(3aR,6aS)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-1-methylpyridin-2-one
CID 175988017
1-acetyl-N-methyl-4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-6-carboxamide
CID 110107506
methyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylate
CID 112550259
1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 136520121
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 166793825) is (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1cccnc1CN1C[C@H]2CC(Nc3ccc(S(=O)(=O)c4ccccc4)nn3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is NEZMFWNNKVZUOK-YOFSQIOKSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-17-6-5-11-25-22(17)16-29-14-18-12-20(13-19(18)15-29)26-23-9-10-24(28-27-23)32(30,31)21-7-3-2-4-8-21/h2-11,18-20H,12-16H2,1H3,(H,26,27)/t18-,19+,20?.
What are the key properties of (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 449.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(benzenesulfonyl)pyridazin-3-yl]-2-[(3-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 166793825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).