(2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol

C24H38N4O — CID 6360873

About (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol

(2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol (PubChem CID 6360873) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
• PubChem CID: 6360873
• Molecular Formula: C24H38N4O
• Molecular Weight: 398.60 g/mol
• Exact Mass: 398.30
• IUPAC Name: (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
• SMILES: CCN(CC)CCNC[C@H](O)CN1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31
• InChI: InChI=1S/C24H38N4O/c1-4-26(5-2)12-11-25-16-19(29)17-27-13-14-28-22-10-9-18(3)15-21(22)20-7-6-8-23(27)24(20)28/h9-10,15,19,23,25,29H,4-8,11-14,16-17H2,1-3H3/t19-,23-/m0/s1
• InChIKey: WIWRJIZZYKIADD-CVDCTZTESA-N
• XLogP: 2.94
• TPSA: 43.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?

The IUPAC name of (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol (CID 6360873) is (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol is CCN(CC)CCNC[C@H](O)CN1CCn2c3c(c4cc(C)ccc42)CCC[C@@H]31.

What is the InChIKey of (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?

The InChIKey is WIWRJIZZYKIADD-CVDCTZTESA-N. The full InChI is InChI=1S/C24H38N4O/c1-4-26(5-2)12-11-25-16-19(29)17-27-13-14-28-22-10-9-18(3)15-21(22)20-7-6-8-23(27)24(20)28/h9-10,15,19,23,25,29H,4-8,11-14,16-17H2,1-3H3/t19-,23-/m0/s1.

What are the key properties of (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol?

(2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol has a molecular weight of 398.60 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(diethylamino)ethylamino]-3-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol is sourced from PubChem (CID 6360873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).