27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene

C25H28N6O3 — CID 138718833

IUPAC27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene
SMILESCc1nn(C(C)C)c2c3cc(nc12)-c1cccnc1OCCOCCOc1ncccc1CN3
InChIInChI=1S/C25H28N6O3/c1-16(2)31-23-21-14-20(29-22(23)17(3)30-31)19-7-5-9-27-25(19)34-13-11-32-10-12-33-24-18(15-28-21)6-4-8-26-24/h4-9,14,16,28H,10-13,15H2,1-3H3
InChIKeyIFJHYKXAQOIJLS-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.18
Rot. Bonds1

About 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene

27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene (PubChem CID 138718833) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene.

Molecular Properties

Compound Name27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene
PubChem CID138718833
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene
SMILESCc1nn(C(C)C)c2c3cc(nc12)-c1cccnc1OCCOCCOc1ncccc1CN3
InChIInChI=1S/C25H28N6O3/c1-16(2)31-23-21-14-20(29-22(23)17(3)30-31)19-7-5-9-27-25(19)34-13-11-32-10-12-33-24-18(15-28-21)6-4-8-26-24/h4-9,14,16,28H,10-13,15H2,1-3H3
InChIKeyIFJHYKXAQOIJLS-UHFFFAOYSA-N
XLogP4.18
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene?
The IUPAC name of 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene (CID 138718833) is 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene.
What is the SMILES notation for 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene?
The canonical SMILES for 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene is Cc1nn(C(C)C)c2c3cc(nc12)-c1cccnc1OCCOCCOc1ncccc1CN3.
What is the InChIKey of 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene?
The InChIKey is IFJHYKXAQOIJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16(2)31-23-21-14-20(29-22(23)17(3)30-31)19-7-5-9-27-25(19)34-13-11-32-10-12-33-24-18(15-28-21)6-4-8-26-24/h4-9,14,16,28H,10-13,15H2,1-3H3.
What are the key properties of 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene?
27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene has a molecular weight of 460.54 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 27-methyl-25-propan-2-yl-8,11,14-trioxa-6,16,22,25,26,29-hexazapentacyclo[21.6.1.02,7.015,20.024,28]triaconta-1(29),2(7),3,5,15(20),16,18,23(30),24(28),26-decaene is sourced from PubChem (CID 138718833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).