4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine

C59H82N18O2S — CID 160752003

About 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine

4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine (PubChem CID 160752003) has the molecular formula C59H82N18O2S and a molecular weight of 1107.50 g/mol. Its IUPAC name is 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine
• PubChem CID: 160752003
• Molecular Formula: C59H82N18O2S
• Molecular Weight: 1107.50 g/mol
• Exact Mass: 1106.66
• IUPAC Name: 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine
• SMILES: C=C(C1CCCN(c2ccncc2N)C1)N(C)C.C=C1[C@H]2CN(c3ccncc3N)CC[C@H]2CN1C.CS(=O)(=O)CC1CCN(c2ccncc2N)CC1.Cc1cccn1-c1ccncc1N.Cc1ccn(-c2ccncc2N)n1
• InChI: InChI=1S/C14H20N4.C14H22N4.C12H19N3O2S.C10H11N3.C9H10N4/c1-10-12-9-18(6-4-11(12)8-17(10)2)14-3-5-16-7-13(14)15;1-11(17(2)3)12-5-4-8-18(10-12)14-6-7-16-9-13(14)15;1-18(16,17)9-10-3-6-15(7-4-10)12-2-5-14-8-11(12)13;1-8-3-2-6-13(8)10-4-5-12-7-9(10)11;1-7-3-5-13(12-7)9-2-4-11-6-8(9)10/h3,5,7,11-12H,1,4,6,8-9,15H2,2H3;6-7,9,12H,1,4-5,8,10,15H2,2-3H3;2,5,8,10H,3-4,6-7,9,13H2,1H3;2-7H,11H2,1H3;2-6H,10H2,1H3/t11-,12+;;;;/m0..../s1
• InChIKey: RWYICLZVNRMKHH-QHSFPFIWSA-N
• XLogP: 7.37
• TPSA: 267.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.50
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine?

The IUPAC name of 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine (CID 160752003) is 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine.

What is the SMILES notation for 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine?

The canonical SMILES for 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine is C=C(C1CCCN(c2ccncc2N)C1)N(C)C.C=C1[C@H]2CN(c3ccncc3N)CC[C@H]2CN1C.CS(=O)(=O)CC1CCN(c2ccncc2N)CC1.Cc1cccn1-c1ccncc1N.Cc1ccn(-c2ccncc2N)n1.

What is the InChIKey of 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine?

The InChIKey is RWYICLZVNRMKHH-QHSFPFIWSA-N. The full InChI is InChI=1S/C14H20N4.C14H22N4.C12H19N3O2S.C10H11N3.C9H10N4/c1-10-12-9-18(6-4-11(12)8-17(10)2)14-3-5-16-7-13(14)15;1-11(17(2)3)12-5-4-8-18(10-12)14-6-7-16-9-13(14)15;1-18(16,17)9-10-3-6-15(7-4-10)12-2-5-14-8-11(12)13;1-8-3-2-6-13(8)10-4-5-12-7-9(10)11;1-7-3-5-13(12-7)9-2-4-11-6-8(9)10/h3,5,7,11-12H,1,4,6,8-9,15H2,2H3;6-7,9,12H,1,4-5,8,10,15H2,2-3H3;2,5,8,10H,3-4,6-7,9,13H2,1H3;2-7H,11H2,1H3;2-6H,10H2,1H3/t11-,12+;;;;/m0..../s1.

What are the key properties of 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine?

4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine has a molecular weight of 1107.50 g/mol, XLogP of 7.37, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine is sourced from PubChem (CID 160752003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).