(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one

C24H33N3O — CID 153284553

IUPAC(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
SMILESCCCCCN1C(=O)C[C@]2(CC)CCCN3CCc4c([nH]c5ccccc45)[C@@]312
InChIInChI=1S/C24H33N3O/c1-3-5-8-15-27-21(28)17-23(4-2)13-9-14-26-16-12-19-18-10-6-7-11-20(18)25-22(19)24(23,26)27/h6-7,10-11,25H,3-5,8-9,12-17H2,1-2H3/t23-,24+/m0/s1
InChIKeyQVRVGWDRNLTMSU-BJKOFHAPSA-N
MW379.55 g/mol
LogP4.79
Rot. Bonds5

About (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one

(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one (PubChem CID 153284553) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one.

Molecular Properties

Compound Name(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
PubChem CID153284553
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
SMILESCCCCCN1C(=O)C[C@]2(CC)CCCN3CCc4c([nH]c5ccccc45)[C@@]312
InChIInChI=1S/C24H33N3O/c1-3-5-8-15-27-21(28)17-23(4-2)13-9-14-26-16-12-19-18-10-6-7-11-20(18)25-22(19)24(23,26)27/h6-7,10-11,25H,3-5,8-9,12-17H2,1-2H3/t23-,24+/m0/s1
InChIKeyQVRVGWDRNLTMSU-BJKOFHAPSA-N
XLogP4.79
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one?
The IUPAC name of (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one (CID 153284553) is (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one.
What is the SMILES notation for (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one?
The canonical SMILES for (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one is CCCCCN1C(=O)C[C@]2(CC)CCCN3CCc4c([nH]c5ccccc45)[C@@]312.
What is the InChIKey of (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one?
The InChIKey is QVRVGWDRNLTMSU-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H33N3O/c1-3-5-8-15-27-21(28)17-23(4-2)13-9-14-26-16-12-19-18-10-6-7-11-20(18)25-22(19)24(23,26)27/h6-7,10-11,25H,3-5,8-9,12-17H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one?
(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one has a molecular weight of 379.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one is sourced from PubChem (CID 153284553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).