10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene

C31H33N — CID 162474250

IUPAC10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
SMILESCC(C)(C)Cc1ccc2c(c1)-c1ccccc1-c1cc(CC(C)(C)C)cc3ccnc-2c13
InChIInChI=1S/C31H33N/c1-30(2,3)18-20-11-12-25-26(16-20)23-9-7-8-10-24(23)27-17-21(19-31(4,5)6)15-22-13-14-32-29(25)28(22)27/h7-17H,18-19H2,1-6H3
InChIKeyQHHODHORZIYLKH-UHFFFAOYSA-N
MW419.61 g/mol
LogP8.73
Rot. Bonds2

About 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene

10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (PubChem CID 162474250) has the molecular formula C31H33N and a molecular weight of 419.61 g/mol. Its IUPAC name is 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.

Molecular Properties

Compound Name10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
PubChem CID162474250
Molecular FormulaC31H33N
Molecular Weight419.61 g/mol
Exact Mass419.26
IUPAC Name10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
SMILESCC(C)(C)Cc1ccc2c(c1)-c1ccccc1-c1cc(CC(C)(C)C)cc3ccnc-2c13
InChIInChI=1S/C31H33N/c1-30(2,3)18-20-11-12-25-26(16-20)23-9-7-8-10-24(23)27-17-21(19-31(4,5)6)15-22-13-14-32-29(25)28(22)27/h7-17H,18-19H2,1-6H3
InChIKeyQHHODHORZIYLKH-UHFFFAOYSA-N
XLogP8.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The IUPAC name of 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (CID 162474250) is 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.
What is the SMILES notation for 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The canonical SMILES for 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is CC(C)(C)Cc1ccc2c(c1)-c1ccccc1-c1cc(CC(C)(C)C)cc3ccnc-2c13.
What is the InChIKey of 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The InChIKey is QHHODHORZIYLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N/c1-30(2,3)18-20-11-12-25-26(16-20)23-9-7-8-10-24(23)27-17-21(19-31(4,5)6)15-22-13-14-32-29(25)28(22)27/h7-17H,18-19H2,1-6H3.
What are the key properties of 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene has a molecular weight of 419.61 g/mol, XLogP of 8.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(2,2-dimethylpropyl)-15-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is sourced from PubChem (CID 162474250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).