(6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H39IN6O4 — CID 70899297

About (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 70899297) has the molecular formula C31H39IN6O4 and a molecular weight of 686.60 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 70899297
• Molecular Formula: C31H39IN6O4
• Molecular Weight: 686.60 g/mol
• Exact Mass: 686.21
• IUPAC Name: (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(I)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2cccn2)NC1=O
• InChI: InChI=1S/C31H39IN6O4/c1-21(2)28-31(41)36-26(20-38-16-7-14-35-38)29(39)34-13-6-10-23-9-3-4-12-27(23)42-17-15-33-25(30(40)37-28)19-22-8-5-11-24(32)18-22/h3-5,7-9,11-12,14,16,18,21,25-26,28,33H,6,10,13,15,17,19-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1
• InChIKey: MGDVDDDYKFICOV-FULLSBAXSA-N
• XLogP: 2.46
• TPSA: 126.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.60
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 70899297) is (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(I)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2cccn2)NC1=O.

What is the InChIKey of (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is MGDVDDDYKFICOV-FULLSBAXSA-N. The full InChI is InChI=1S/C31H39IN6O4/c1-21(2)28-31(41)36-26(20-38-16-7-14-35-38)29(39)34-13-6-10-23-9-3-4-12-27(23)42-17-15-33-25(30(40)37-28)19-22-8-5-11-24(32)18-22/h3-5,7-9,11-12,14,16,18,21,25-26,28,33H,6,10,13,15,17,19-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1.

What are the key properties of (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 686.60 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(3-iodophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 70899297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).