2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol

C23H26N6O2 — CID 56642530

IUPAC2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol
SMILESCC1(C)CCc2c(NCCO)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIInChI=1S/C23H26N6O2/c1-23(2)6-5-15-16(10-23)17-18-19(31-22(17)29-20(15)25-8-9-30)21(28-13-27-18)26-12-14-4-3-7-24-11-14/h3-4,7,11,13,30H,5-6,8-10,12H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyDTJNUDNOBCGTPD-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.70
Rot. Bonds6

About 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol

2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol (PubChem CID 56642530) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol
PubChem CID56642530
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol
SMILESCC1(C)CCc2c(NCCO)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIInChI=1S/C23H26N6O2/c1-23(2)6-5-15-16(10-23)17-18-19(31-22(17)29-20(15)25-8-9-30)21(28-13-27-18)26-12-14-4-3-7-24-11-14/h3-4,7,11,13,30H,5-6,8-10,12H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyDTJNUDNOBCGTPD-UHFFFAOYSA-N
XLogP3.70
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol?
The IUPAC name of 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol (CID 56642530) is 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol.
What is the SMILES notation for 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol?
The canonical SMILES for 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol is CC1(C)CCc2c(NCCO)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1.
What is the InChIKey of 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol?
The InChIKey is DTJNUDNOBCGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-23(2)6-5-15-16(10-23)17-18-19(31-22(17)29-20(15)25-8-9-30)21(28-13-27-18)26-12-14-4-3-7-24-11-14/h3-4,7,11,13,30H,5-6,8-10,12H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol?
2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol has a molecular weight of 418.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-13-(pyridin-3-ylmethylamino)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl]amino]ethanol is sourced from PubChem (CID 56642530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).