methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C25H30N6O4 — CID 155029147

About methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 155029147) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 155029147
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NOCc1ccccc1)CCCC[C@H](N)c1ncc-2[nH]1
• InChI: InChI=1S/C25H30N6O4/c1-34-25(33)28-17-11-12-18-21(13-17)29-20(24(32)31-35-15-16-7-3-2-4-8-16)10-6-5-9-19(26)23-27-14-22(18)30-23/h2-4,7-8,11-14,19-20,29H,5-6,9-10,15,26H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t19-,20+/m0/s1
• InChIKey: HDYGAWUQIABAAM-VQTJNVASSA-N
• XLogP: 3.86
• TPSA: 143.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 155029147) is methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NOCc1ccccc1)CCCC[C@H](N)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The InChIKey is HDYGAWUQIABAAM-VQTJNVASSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-34-25(33)28-17-11-12-18-21(13-17)29-20(24(32)31-35-15-16-7-3-2-4-8-16)10-6-5-9-19(26)23-27-14-22(18)30-23/h2-4,7-8,11-14,19-20,29H,5-6,9-10,15,26H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t19-,20+/m0/s1.

What are the key properties of methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 155029147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).