(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C35H45N5O6 — CID 91819781

About (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 91819781) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 91819781
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• IUPAC Name: (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: COn1cc(C[C@@H]2NC(=O)[C@H](CCCCCCO)NC(=O)[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21
• InChI: InChI=1S/C35H45N5O6/c1-46-40-23-25(26-15-8-9-17-30(26)40)22-28-33(43)38-29(21-24-13-5-4-6-14-24)35(45)39-19-11-10-18-31(39)34(44)36-27(32(42)37-28)16-7-2-3-12-20-41/h4-6,8-9,13-15,17,23,27-29,31,41H,2-3,7,10-12,16,18-22H2,1H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-,29-,31+/m0/s1
• InChIKey: FCBWXCCQWZSOPS-MGUFQOSJSA-N
• XLogP: 2.28
• TPSA: 142.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 91819781) is (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is COn1cc(C[C@@H]2NC(=O)[C@H](CCCCCCO)NC(=O)[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21.

What is the InChIKey of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is FCBWXCCQWZSOPS-MGUFQOSJSA-N. The full InChI is InChI=1S/C35H45N5O6/c1-46-40-23-25(26-15-8-9-17-30(26)40)22-28-33(43)38-29(21-24-13-5-4-6-14-24)35(45)39-19-11-10-18-31(39)34(44)36-27(32(42)37-28)16-7-2-3-12-20-41/h4-6,8-9,13-15,17,23,27-29,31,41H,2-3,7,10-12,16,18-22H2,1H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-,29-,31+/m0/s1.

What are the key properties of (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 631.77 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyhexyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 91819781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).