(3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C31H41IN4O4 — CID 70671142

About (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 70671142) has the molecular formula C31H41IN4O4 and a molecular weight of 660.60 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 70671142
• Molecular Formula: C31H41IN4O4
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.22
• IUPAC Name: (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3cc(I)ccc3CCCNC2=O)cc1
• InChI: InChI=1S/C31H41IN4O4/c1-19-7-9-22(10-8-19)16-26-30(38)33-15-5-6-23-13-14-25(32)17-27(23)40-20(2)18-34-28(24-11-12-24)31(39)36(4)21(3)29(37)35-26/h7-10,13-14,17,20-21,24,26,28,34H,5-6,11-12,15-16,18H2,1-4H3,(H,33,38)(H,35,37)/t20-,21-,26-,28+/m1/s1
• InChIKey: BSIIVDWNDBCREU-BJYFBGGTSA-N
• XLogP: 3.37
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 70671142) is (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is Cc1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3cc(I)ccc3CCCNC2=O)cc1.

What is the InChIKey of (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is BSIIVDWNDBCREU-BJYFBGGTSA-N. The full InChI is InChI=1S/C31H41IN4O4/c1-19-7-9-22(10-8-19)16-26-30(38)33-15-5-6-23-13-14-25(32)17-27(23)40-20(2)18-34-28(24-11-12-24)31(39)36(4)21(3)29(37)35-26/h7-10,13-14,17,20-21,24,26,28,34H,5-6,11-12,15-16,18H2,1-4H3,(H,33,38)(H,35,37)/t20-,21-,26-,28+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 660.60 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-6-cyclopropyl-21-iodo-3,8,9-trimethyl-12-[(4-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 70671142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).