1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol

C21H28N4O4 — CID 4859557

IUPAC1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol
SMILESCc1nc2oc3c(N(CC(C)O)CC(C)O)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H28N4O4/c1-11(26)7-25(8-12(2)27)19-18-17(22-10-23-19)16-14-6-21(4,5)28-9-15(14)13(3)24-20(16)29-18/h10-12,26-27H,6-9H2,1-5H3
InChIKeyXVOCAENNKPTHNL-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol

1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol (PubChem CID 4859557) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol
PubChem CID4859557
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol
SMILESCc1nc2oc3c(N(CC(C)O)CC(C)O)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H28N4O4/c1-11(26)7-25(8-12(2)27)19-18-17(22-10-23-19)16-14-6-21(4,5)28-9-15(14)13(3)24-20(16)29-18/h10-12,26-27H,6-9H2,1-5H3
InChIKeyXVOCAENNKPTHNL-UHFFFAOYSA-N
XLogP2.50
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol (CID 4859557) is 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol is Cc1nc2oc3c(N(CC(C)O)CC(C)O)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol?
The InChIKey is XVOCAENNKPTHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-11(26)7-25(8-12(2)27)19-18-17(22-10-23-19)16-14-6-21(4,5)28-9-15(14)13(3)24-20(16)29-18/h10-12,26-27H,6-9H2,1-5H3.
What are the key properties of 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol?
1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol has a molecular weight of 400.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl-(4,4,8-trimethyl-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl)amino]propan-2-ol is sourced from PubChem (CID 4859557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).