(6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione

C31H41N5O4 — CID 89113419

About (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione

(6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione (PubChem CID 89113419) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione
• PubChem CID: 89113419
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione
• SMILES: [H]/N=C(\C)c1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3cccc(c3)CCCNC2=O)cc1
• InChI: InChI=1S/C31H41N5O4/c1-20(32)24-11-9-23(10-12-24)19-27-30(38)34-15-5-7-22-6-4-8-26(18-22)40-17-16-33-28(25-13-14-25)31(39)36(3)21(2)29(37)35-27/h4,6,8-12,18,21,25,27-28,32-33H,5,7,13-17,19H2,1-3H3,(H,34,38)(H,35,37)/b32-20+/t21-,27-,28+/m1/s1
• InChIKey: URLSCUJPVFFBJO-XTXKFRGQSA-N
• XLogP: 2.46
• TPSA: 123.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione (CID 89113419) is (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione.

What is the SMILES notation for (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione is [H]/N=C(\C)c1ccc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NCCOc3cccc(c3)CCCNC2=O)cc1.

What is the InChIKey of (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione?

The InChIKey is URLSCUJPVFFBJO-XTXKFRGQSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-20(32)24-11-9-23(10-12-24)19-27-30(38)34-15-5-7-22-6-4-8-26(18-22)40-17-16-33-28(25-13-14-25)31(39)36(3)21(2)29(37)35-27/h4,6,8-12,18,21,25,27-28,32-33H,5,7,13-17,19H2,1-3H3,(H,34,38)(H,35,37)/b32-20+/t21-,27-,28+/m1/s1.

What are the key properties of (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione?

(6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione has a molecular weight of 547.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-6-cyclopropyl-12-[(4-ethanimidoylphenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,13-trione is sourced from PubChem (CID 89113419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).