17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C24H17N3O4 — CID 2901201

IUPAC17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCOCCCN1C(=O)c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C1=O
InChIInChI=1S/C24H17N3O4/c1-31-12-4-11-26-22(28)14-8-7-13-19-16(10-9-15(20(14)19)23(26)29)24(30)27-18-6-3-2-5-17(18)25-21(13)27/h2-3,5-10H,4,11-12H2,1H3
InChIKeyPSAGCNRZKVKNBY-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.22
Rot. Bonds4

About 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 2901201) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID2901201
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Name17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESCOCCCN1C(=O)c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C1=O
InChIInChI=1S/C24H17N3O4/c1-31-12-4-11-26-22(28)14-8-7-13-19-16(10-9-15(20(14)19)23(26)29)24(30)27-18-6-3-2-5-17(18)25-21(13)27/h2-3,5-10H,4,11-12H2,1H3
InChIKeyPSAGCNRZKVKNBY-UHFFFAOYSA-N
XLogP3.22
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 2901201) is 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is COCCCN1C(=O)c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C1=O.
What is the InChIKey of 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is PSAGCNRZKVKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4/c1-31-12-4-11-26-22(28)14-8-7-13-19-16(10-9-15(20(14)19)23(26)29)24(30)27-18-6-3-2-5-17(18)25-21(13)27/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 411.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 2901201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).