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

C20H26N6O — CID 67998637

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

(3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (PubChem CID 67998637) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
• PubChem CID: 67998637
• Molecular Formula: C20H26N6O
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.22
• IUPAC Name: (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
• SMILES: CC1CCN(C(=O)N2CC[C@@H](C)[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)C1
• InChI: InChI=1S/C20H26N6O/c1-13-4-7-24(11-13)20(27)25-8-5-14(2)16(12-25)19-23-10-15-9-22-18-17(26(15)19)3-6-21-18/h3,6,9-10,13-14,16,21H,4-5,7-8,11-12H2,1-2H3/t13?,14-,16+/m1/s1
• InChIKey: ZWEKLPZLKYYXGU-VVRWDSKXSA-N
• XLogP: 3.10
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone (CID 67998637) is (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone.

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

The canonical SMILES for (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is CC1CCN(C(=O)N2CC[C@@H](C)[C@@H](c3ncc4cnc5[nH]ccc5n34)C2)C1.

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

The InChIKey is ZWEKLPZLKYYXGU-VVRWDSKXSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13-4-7-24(11-13)20(27)25-8-5-14(2)16(12-25)19-23-10-15-9-22-18-17(26(15)19)3-6-21-18/h3,6,9-10,13-14,16,21H,4-5,7-8,11-12H2,1-2H3/t13?,14-,16+/m1/s1.

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

(3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 67998637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).