2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol

C32H20N4O2 — CID 136773578

About 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol

2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol (PubChem CID 136773578) has the molecular formula C32H20N4O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol.

Molecular Properties

• Compound Name: 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
• PubChem CID: 136773578
• Molecular Formula: C32H20N4O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
• SMILES: Oc1c(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)ccc2ccccc12
• InChI: InChI=1S/C32H20N4O2/c37-29-23-13-7-5-9-20(23)14-16-24(29)30-34-31-28-26(21-10-2-1-3-11-21)27-22-12-6-4-8-19(22)15-17-25(27)38-32(28)33-18-36(31)35-30/h1-18,26,37H/t26-/m0/s1
• InChIKey: XFHLQGNLVNQKPX-SANMLTNESA-N
• XLogP: 7.09
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

The IUPAC name of 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol (CID 136773578) is 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol.

What is the SMILES notation for 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

The canonical SMILES for 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol is Oc1c(-c2nc3c4c(ncn3n2)Oc2ccc3ccccc3c2[C@@H]4c2ccccc2)ccc2ccccc12.

What is the InChIKey of 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

The InChIKey is XFHLQGNLVNQKPX-SANMLTNESA-N. The full InChI is InChI=1S/C32H20N4O2/c37-29-23-13-7-5-9-20(23)14-16-24(29)30-34-31-28-26(21-10-2-1-3-11-21)27-22-12-6-4-8-19(22)15-17-25(27)38-32(28)33-18-36(31)35-30/h1-18,26,37H/t26-/m0/s1.

What are the key properties of 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol has a molecular weight of 492.54 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol is sourced from PubChem (CID 136773578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).