(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C19H26N4O — CID 97476093

IUPAC(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCn1cc(CN2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)cn1
InChIInChI=1S/C19H26N4O/c1-22-10-17(9-21-22)11-23-12-18-3-2-6-19(18,14-23)15-24-13-16-4-7-20-8-5-16/h4-5,7-10,18H,2-3,6,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyXOHKKWDFTMIGRX-MOPGFXCFSA-N
MW326.44 g/mol
LogP2.63
Rot. Bonds6

About (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 97476093) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID97476093
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCn1cc(CN2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)cn1
InChIInChI=1S/C19H26N4O/c1-22-10-17(9-21-22)11-23-12-18-3-2-6-19(18,14-23)15-24-13-16-4-7-20-8-5-16/h4-5,7-10,18H,2-3,6,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyXOHKKWDFTMIGRX-MOPGFXCFSA-N
XLogP2.63
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97474426
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 124788929
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131645023
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023690
1-[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 97421540
1-[(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124791486
(4aR,8aR)-4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519746
(4aS,8aR)-4a-(cyclobutylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810781
4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131638953
(4aS,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124813720
(8S)-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124815514
(8R)-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124815516

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 97476093) is (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Cn1cc(CN2C[C@H]3CCC[C@@]3(COCc3ccncc3)C2)cn1.
What is the InChIKey of (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is XOHKKWDFTMIGRX-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H26N4O/c1-22-10-17(9-21-22)11-23-12-18-3-2-6-19(18,14-23)15-24-13-16-4-7-20-8-5-16/h4-5,7-10,18H,2-3,6,11-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 326.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 97476093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).