(4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide

C18H23BN4O3 — CID 155724150

About (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide

(4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide (PubChem CID 155724150) has the molecular formula C18H23BN4O3 and a molecular weight of 354.22 g/mol. Its IUPAC name is (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
• PubChem CID: 155724150
• Molecular Formula: C18H23BN4O3
• Molecular Weight: 354.22 g/mol
• Exact Mass: 354.19
• IUPAC Name: (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
• SMILES: CCNC(=O)N1CC[C@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1
• InChI: InChI=1S/C18H23BN4O3/c1-3-20-18(24)23-7-5-11(2)14(10-23)13-8-19(25)26-15-9-22-17-12(16(13)15)4-6-21-17/h4,6,8-9,11,14,25H,3,5,7,10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14?/m0/s1
• InChIKey: OPPAWMRMRYXPRR-ZSOXZCCMSA-N
• XLogP: 2.05
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.22
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

The IUPAC name of (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide (CID 155724150) is (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide.

What is the SMILES notation for (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

The canonical SMILES for (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide is CCNC(=O)N1CC[C@H](C)C(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.

What is the InChIKey of (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

The InChIKey is OPPAWMRMRYXPRR-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H23BN4O3/c1-3-20-18(24)23-7-5-11(2)14(10-23)13-8-19(25)26-15-9-22-17-12(16(13)15)4-6-21-17/h4,6,8-9,11,14,25H,3,5,7,10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14?/m0/s1.

What are the key properties of (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide?

(4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide has a molecular weight of 354.22 g/mol, XLogP of 2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 155724150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).