N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide

C26H34N4O3 — CID 138600207

About N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide

N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 138600207) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 138600207
• Molecular Formula: C26H34N4O3
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.26
• IUPAC Name: N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide
• SMILES: CC1C=C(C(=O)NO)C=CC1Cn1c2c(c3cc(CCN4CCOCC4)ccc31)CCNC2
• InChI: InChI=1S/C26H34N4O3/c1-18-14-20(26(31)28-32)3-4-21(18)17-30-24-5-2-19(7-9-29-10-12-33-13-11-29)15-23(24)22-6-8-27-16-25(22)30/h2-5,14-15,18,21,27,32H,6-13,16-17H2,1H3,(H,28,31)
• InChIKey: AOJLHGSJIKQDDB-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 78.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide (CID 138600207) is N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide is CC1C=C(C(=O)NO)C=CC1Cn1c2c(c3cc(CCN4CCOCC4)ccc31)CCNC2.

What is the InChIKey of N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is AOJLHGSJIKQDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18-14-20(26(31)28-32)3-4-21(18)17-30-24-5-2-19(7-9-29-10-12-33-13-11-29)15-23(24)22-6-8-27-16-25(22)30/h2-5,14-15,18,21,27,32H,6-13,16-17H2,1H3,(H,28,31).

What are the key properties of N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide?

N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-methyl-4-[[6-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl]methyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 138600207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).