9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene

C20H28N10O2 — CID 155529152

IUPAC9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene
SMILESC1CCC(N2CN3c4nonc4N4CN(C5CCCC5)CN5c6nonc6N(C2)C3C45)C1
InChIInChI=1S/C20H28N10O2/c1-2-6-13(5-1)25-9-27-15-17(23-31-21-15)29-11-26(14-7-3-4-8-14)12-30-18-16(22-32-24-18)28(10-25)19(27)20(29)30/h13-14,19-20H,1-12H2
InChIKeyLEOSEOVLVOWFEP-UHFFFAOYSA-N
MW440.51 g/mol
LogP1.40
Rot. Bonds2

About 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene

9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene (PubChem CID 155529152) has the molecular formula C20H28N10O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene.

Molecular Properties

Compound Name9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene
PubChem CID155529152
Molecular FormulaC20H28N10O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Name9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene
SMILESC1CCC(N2CN3c4nonc4N4CN(C5CCCC5)CN5c6nonc6N(C2)C3C45)C1
InChIInChI=1S/C20H28N10O2/c1-2-6-13(5-1)25-9-27-15-17(23-31-21-15)29-11-26(14-7-3-4-8-14)12-30-18-16(22-32-24-18)28(10-25)19(27)20(29)30/h13-14,19-20H,1-12H2
InChIKeyLEOSEOVLVOWFEP-UHFFFAOYSA-N
XLogP1.40
TPSA97.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene?
The IUPAC name of 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene (CID 155529152) is 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene.
What is the SMILES notation for 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene?
The canonical SMILES for 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene is C1CCC(N2CN3c4nonc4N4CN(C5CCCC5)CN5c6nonc6N(C2)C3C45)C1.
What is the InChIKey of 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene?
The InChIKey is LEOSEOVLVOWFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N10O2/c1-2-6-13(5-1)25-9-27-15-17(23-31-21-15)29-11-26(14-7-3-4-8-14)12-30-18-16(22-32-24-18)28(10-25)19(27)20(29)30/h13-14,19-20H,1-12H2.
What are the key properties of 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene?
9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene has a molecular weight of 440.51 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19-dicyclopentyl-4,14-dioxa-1,3,5,7,9,11,13,15,17,19-decazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-2,5,12,15-tetraene is sourced from PubChem (CID 155529152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).