(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C29H41N7O3 — CID 154821092

About (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 154821092) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

• Compound Name: (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• PubChem CID: 154821092
• Molecular Formula: C29H41N7O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.33
• IUPAC Name: (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cccc(-n5cnnc5)n4)C3)[C@@H]2CCCC(=O)N1
• InChI: InChI=1S/C29H41N7O3/c1-19(2)23-11-10-20(3)12-28(38)36-15-21-13-22(25(36)7-5-9-27(37)33-23)16-34(14-21)29(39)24-6-4-8-26(32-24)35-17-30-31-18-35/h4,6,8,17-23,25H,5,7,9-16H2,1-3H3,(H,33,37)/t20-,21+,22-,23+,25+/m1/s1
• InChIKey: NJYFCYCFARDDJV-TZCXNXGPSA-N
• XLogP: 3.08
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The IUPAC name of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 154821092) is (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

What is the SMILES notation for (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The canonical SMILES for (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cccc(-n5cnnc5)n4)C3)[C@@H]2CCCC(=O)N1.

What is the InChIKey of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

The InChIKey is NJYFCYCFARDDJV-TZCXNXGPSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-19(2)23-11-10-20(3)12-28(38)36-15-21-13-22(25(36)7-5-9-27(37)33-23)16-34(14-21)29(39)24-6-4-8-26(32-24)35-17-30-31-18-35/h4,6,8,17-23,25H,5,7,9-16H2,1-3H3,(H,33,37)/t20-,21+,22-,23+,25+/m1/s1.

What are the key properties of (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?

(1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 535.69 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,8S,11R,16S)-11-methyl-8-propan-2-yl-18-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 154821092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).