(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine

C13H22N4O — CID 98777277

IUPAC(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C13H22N4O/c1-15(2)12-7-17(13-9-18-8-11(12)13)6-10-4-14-16(3)5-10/h4-5,11-13H,6-9H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyDLQYNZLJARLYTB-JHJVBQTASA-N
MW250.35 g/mol
LogP0.18
Rot. Bonds3

About (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine

(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine (PubChem CID 98777277) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine.

Molecular Properties

Compound Name(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
PubChem CID98777277
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
SMILESCN(C)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C13H22N4O/c1-15(2)12-7-17(13-9-18-8-11(12)13)6-10-4-14-16(3)5-10/h4-5,11-13H,6-9H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyDLQYNZLJARLYTB-JHJVBQTASA-N
XLogP0.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine with MolForge

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Related Compounds

(3S,3aR,6aS)-N,N-diethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine
CID 97411249
(3aS,7R,7aR)-N,N-diethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine
CID 97461293
(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022349
1-(1-cyclopentyl-4-piperidinyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine
CID 45225609
7-[(1-Methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane
CID 131652137
(3aR,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 134689347
N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
CID 29153715
N-[(1-ethylpyrazol-4-yl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]methanamine
CID 29153717
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 30721261
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 30721265
1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 42512102
1-(1-cyclopentylpiperidin-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 42512105

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The IUPAC name of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine (CID 98777277) is (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine.
What is the SMILES notation for (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The canonical SMILES for (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine is CN(C)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12.
What is the InChIKey of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
The InChIKey is DLQYNZLJARLYTB-JHJVBQTASA-N. The full InChI is InChI=1S/C13H22N4O/c1-15(2)12-7-17(13-9-18-8-11(12)13)6-10-4-14-16(3)5-10/h4-5,11-13H,6-9H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine?
(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine has a molecular weight of 250.35 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine is sourced from PubChem (CID 98777277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).