3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C26H24N4O4 — CID 5330766

IUPAC3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCNCCO)c2c1)C(=O)NC4=O
InChIInChI=1S/C26H24N4O4/c1-29-10-7-14-3-5-17-20(23(14)29)22-21(25(32)28-26(22)33)19-16-6-4-15(34-2)13-18(16)30(24(17)19)11-8-27-9-12-31/h3-7,10,13,27,31H,8-9,11-12H2,1-2H3,(H,28,32,33)
InChIKeySZJYMJNAWBOTEU-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.91
Rot. Bonds6

About 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330766) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330766
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCNCCO)c2c1)C(=O)NC4=O
InChIInChI=1S/C26H24N4O4/c1-29-10-7-14-3-5-17-20(23(14)29)22-21(25(32)28-26(22)33)19-16-6-4-15(34-2)13-18(16)30(24(17)19)11-8-27-9-12-31/h3-7,10,13,27,31H,8-9,11-12H2,1-2H3,(H,28,32,33)
InChIKeySZJYMJNAWBOTEU-UHFFFAOYSA-N
XLogP2.91
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330766) is 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCNCCO)c2c1)C(=O)NC4=O.
What is the InChIKey of 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is SZJYMJNAWBOTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-29-10-7-14-3-5-17-20(23(14)29)22-21(25(32)28-26(22)33)19-16-6-4-15(34-2)13-18(16)30(24(17)19)11-8-27-9-12-31/h3-7,10,13,27,31H,8-9,11-12H2,1-2H3,(H,28,32,33).
What are the key properties of 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 456.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethylamino)ethyl]-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).