(2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

C34H47N5O5 — CID 163163450

About (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

(2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (PubChem CID 163163450) has the molecular formula C34H47N5O5 and a molecular weight of 605.78 g/mol. Its IUPAC name is (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

Molecular Properties

• Compound Name: (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• PubChem CID: 163163450
• Molecular Formula: C34H47N5O5
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.36
• IUPAC Name: (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• SMILES: COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1Cc2cc([NH+]([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12
• InChI: InChI=1S/C34H47N5O5/c1-44-16-6-15-36(20-23-7-5-14-35-13-3-2-8-29(23)35)34(41)28-19-24-18-27(39(42)43)11-12-31(24)38-21-25-17-26(33(28)38)22-37-30(25)9-4-10-32(37)40/h4,9-12,18,23,25-26,28-29,33,39,42H,2-3,5-8,13-17,19-22H2,1H3/t23-,25?,26?,28+,29+,33-/m0/s1
• InChIKey: RUVJUTKVLSUPKL-PMLUWQCUSA-N
• XLogP: 2.55
• TPSA: 105.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The IUPAC name of (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (CID 163163450) is (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

What is the SMILES notation for (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The canonical SMILES for (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@@H]1Cc2cc([NH+]([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12.

What is the InChIKey of (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The InChIKey is RUVJUTKVLSUPKL-PMLUWQCUSA-N. The full InChI is InChI=1S/C34H47N5O5/c1-44-16-6-15-36(20-23-7-5-14-35-13-3-2-8-29(23)35)34(41)28-19-24-18-27(39(42)43)11-12-31(24)38-21-25-17-26(33(28)38)22-37-30(25)9-4-10-32(37)40/h4,9-12,18,23,25-26,28-29,33,39,42H,2-3,5-8,13-17,19-22H2,1H3/t23-,25?,26?,28+,29+,33-/m0/s1.

What are the key properties of (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

(2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide has a molecular weight of 605.78 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-(3-methoxypropyl)carbamoyl]-N-hydroxy-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is sourced from PubChem (CID 163163450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).