1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol

C22H30N4O3 — CID 4896833

IUPAC1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol
SMILESCC(C)Cc1nc2oc3c(N(CC(C)O)CC(C)O)ncnc3c2c2c1CCC2
InChIInChI=1S/C22H30N4O3/c1-12(2)8-17-15-6-5-7-16(15)18-19-20(29-22(18)25-17)21(24-11-23-19)26(9-13(3)27)10-14(4)28/h11-14,27-28H,5-10H2,1-4H3
InChIKeyIYQLMGNSMAZYKE-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol

1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol (PubChem CID 4896833) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol
PubChem CID4896833
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol
SMILESCC(C)Cc1nc2oc3c(N(CC(C)O)CC(C)O)ncnc3c2c2c1CCC2
InChIInChI=1S/C22H30N4O3/c1-12(2)8-17-15-6-5-7-16(15)18-19-20(29-22(18)25-17)21(24-11-23-19)26(9-13(3)27)10-14(4)28/h11-14,27-28H,5-10H2,1-4H3
InChIKeyIYQLMGNSMAZYKE-UHFFFAOYSA-N
XLogP3.03
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-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-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol (CID 4896833) is 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol is CC(C)Cc1nc2oc3c(N(CC(C)O)CC(C)O)ncnc3c2c2c1CCC2.
What is the InChIKey of 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol?
The InChIKey is IYQLMGNSMAZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-12(2)8-17-15-6-5-7-16(15)18-19-20(29-22(18)25-17)21(24-11-23-19)26(9-13(3)27)10-14(4)28/h11-14,27-28H,5-10H2,1-4H3.
What are the key properties of 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol?
1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol has a molecular weight of 398.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl-[7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]propan-2-ol is sourced from PubChem (CID 4896833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).