(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone

C34H42N6O7 — CID 154822233

About (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone

(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone (PubChem CID 154822233) has the molecular formula C34H42N6O7 and a molecular weight of 646.75 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
• PubChem CID: 154822233
• Molecular Formula: C34H42N6O7
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.31
• IUPAC Name: (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
• SMILES: COc1cc2cc(OC)c1OCCCNC(=O)CN(Cc1cccnc1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O
• InChI: InChI=1S/C34H42N6O7/c1-23-32(42)39-27(17-24-9-5-4-6-10-24)34(44)37-14-15-40(21-25-11-7-12-35-20-25)22-30(41)36-13-8-16-47-31-28(45-2)18-26(33(43)38-23)19-29(31)46-3/h4-7,9-12,18-20,23,27H,8,13-17,21-22H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)(H,39,42)/t23-,27+/m0/s1
• InChIKey: CTTCJMMNGFKCCC-WNCULLNHSA-N
• XLogP: 1.46
• TPSA: 160.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

The IUPAC name of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone (CID 154822233) is (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone.

What is the SMILES notation for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

The canonical SMILES for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone is COc1cc2cc(OC)c1OCCCNC(=O)CN(Cc1cccnc1)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC2=O.

What is the InChIKey of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

The InChIKey is CTTCJMMNGFKCCC-WNCULLNHSA-N. The full InChI is InChI=1S/C34H42N6O7/c1-23-32(42)39-27(17-24-9-5-4-6-10-24)34(44)37-14-15-40(21-25-11-7-12-35-20-25)22-30(41)36-13-8-16-47-31-28(45-2)18-26(33(43)38-23)19-29(31)46-3/h4-7,9-12,18-20,23,27H,8,13-17,21-22H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)(H,39,42)/t23-,27+/m0/s1.

What are the key properties of (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone?

(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone has a molecular weight of 646.75 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone is sourced from PubChem (CID 154822233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).