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

C28H42N6O3 — CID 155972078

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

(1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 155972078) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

• Compound Name: (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
• PubChem CID: 155972078
• Molecular Formula: C28H42N6O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.33
• IUPAC Name: (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-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)c4cnn5ccn(C)c45)C3)[C@@H]2CCCC(=O)N1
• InChI: InChI=1S/C28H42N6O3/c1-18(2)23-9-8-19(3)12-26(36)33-16-20-13-21(24(33)6-5-7-25(35)30-23)17-32(15-20)28(37)22-14-29-34-11-10-31(4)27(22)34/h10-11,14,18-21,23-24H,5-9,12-13,15-17H2,1-4H3,(H,30,35)/t19-,20+,21+,23+,24+/m1/s1
• InChIKey: LJIPCBYXAHJJKO-HFTXWFNKSA-N
• XLogP: 3.09
• TPSA: 91.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 155972078) is (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

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

The canonical SMILES for (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-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)c4cnn5ccn(C)c45)C3)[C@@H]2CCCC(=O)N1.

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

The InChIKey is LJIPCBYXAHJJKO-HFTXWFNKSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-18(2)23-9-8-19(3)12-26(36)33-16-20-13-21(24(33)6-5-7-25(35)30-23)17-32(15-20)28(37)22-14-29-34-11-10-31(4)27(22)34/h10-11,14,18-21,23-24H,5-9,12-13,15-17H2,1-4H3,(H,30,35)/t19-,20+,21+,23+,24+/m1/s1.

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

(1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 510.68 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,8S,11R,16S)-11-methyl-18-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 155972078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).