2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol

C33H22N4O3 — CID 136698105

About 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol

2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol (PubChem CID 136698105) has the molecular formula C33H22N4O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol.

Molecular Properties

• Compound Name: 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
• PubChem CID: 136698105
• Molecular Formula: C33H22N4O3
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol
• SMILES: COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc6ccccc6c5O)nc4c32)cc1
• InChI: InChI=1S/C33H22N4O3/c1-39-22-14-10-21(11-15-22)27-25-16-12-20-7-3-5-9-24(20)30(25)40-33-28(27)32-35-31(36-37(32)18-34-33)26-17-13-19-6-2-4-8-23(19)29(26)38/h2-18,27,38H,1H3/t27-/m1/s1
• InChIKey: ICLMDOUHZPFQEH-HHHXNRCGSA-N
• XLogP: 7.10
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

The IUPAC name of 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol (CID 136698105) is 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]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-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

The canonical SMILES for 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol is COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc6ccccc6c5O)nc4c32)cc1.

What is the InChIKey of 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

The InChIKey is ICLMDOUHZPFQEH-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H22N4O3/c1-39-22-14-10-21(11-15-22)27-25-16-12-20-7-3-5-9-24(20)30(25)40-33-28(27)32-35-31(36-37(32)18-34-33)26-17-13-19-6-2-4-8-23(19)29(26)38/h2-18,27,38H,1H3/t27-/m1/s1.

What are the key properties of 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol?

2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol has a molecular weight of 522.56 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(4-methoxyphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]naphthalen-1-ol is sourced from PubChem (CID 136698105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).