[(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone

C40H50N12O2 — CID 137213371

About [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone

[(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone (PubChem CID 137213371) has the molecular formula C40H50N12O2 and a molecular weight of 730.92 g/mol. Its IUPAC name is [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone
• PubChem CID: 137213371
• Molecular Formula: C40H50N12O2
• Molecular Weight: 730.92 g/mol
• Exact Mass: 730.42
• IUPAC Name: [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone
• SMILES: C[C@@H]1CCN(C(=O)[C@H]2CCN(C)C2)C[C@@H]1c1nc(-c2c[nH]c3ncc4cnc([C@H]5CN(C(=O)[C@@H]6CCN(C)C6)CC[C@H]5C)n4c23)c2cnc3[nH]ccc3n12
• InChI: InChI=1S/C40H50N12O2/c1-23-6-13-49(39(53)25-8-11-47(3)19-25)21-29(23)37-45-16-27-15-42-36-34(51(27)37)28(17-43-36)33-32-18-44-35-31(5-10-41-35)52(32)38(46-33)30-22-50(14-7-24(30)2)40(54)26-9-12-48(4)20-26/h5,10,15-18,23-26,29-30,41,43H,6-9,11-14,19-22H2,1-4H3/t23-,24-,25-,26+,29+,30+/m1/s1
• InChIKey: OIIXNZWFXCBMKM-ZYAWZJGOSA-N
• XLogP: 4.21
• TPSA: 139.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.92
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone?

The IUPAC name of [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone (CID 137213371) is [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone.

What is the SMILES notation for [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone?

The canonical SMILES for [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone is C[C@@H]1CCN(C(=O)[C@H]2CCN(C)C2)C[C@@H]1c1nc(-c2c[nH]c3ncc4cnc([C@H]5CN(C(=O)[C@@H]6CCN(C)C6)CC[C@H]5C)n4c23)c2cnc3[nH]ccc3n12.

What is the InChIKey of [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone?

The InChIKey is OIIXNZWFXCBMKM-ZYAWZJGOSA-N. The full InChI is InChI=1S/C40H50N12O2/c1-23-6-13-49(39(53)25-8-11-47(3)19-25)21-29(23)37-45-16-27-15-42-36-34(51(27)37)28(17-43-36)33-32-18-44-35-31(5-10-41-35)52(32)38(46-33)30-22-50(14-7-24(30)2)40(54)26-9-12-48(4)20-26/h5,10,15-18,23-26,29-30,41,43H,6-9,11-14,19-22H2,1-4H3/t23-,24-,25-,26+,29+,30+/m1/s1.

What are the key properties of [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone?

[(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone has a molecular weight of 730.92 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-methyl-3-[3-[12-[(3R,4R)-4-methyl-1-[(3S)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 137213371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).