2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol

C18H30N2O2 — CID 71037564

IUPAC2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol
SMILESOC12NC34CCCC(CCC3)C4(O)NC13CCCC2CCC3
InChIInChI=1S/C18H30N2O2/c21-17-13-5-1-9-15(17,10-2-6-13)19-18(22)14-7-3-11-16(18,20-17)12-4-8-14/h13-14,19-22H,1-12H2
InChIKeyDMAHCHDPSLJXQH-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.00
Rot. Bonds

About 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol

2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol (PubChem CID 71037564) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol.

Molecular Properties

Compound Name2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol
PubChem CID71037564
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol
SMILESOC12NC34CCCC(CCC3)C4(O)NC13CCCC2CCC3
InChIInChI=1S/C18H30N2O2/c21-17-13-5-1-9-15(17,10-2-6-13)19-18(22)14-7-3-11-16(18,20-17)12-4-8-14/h13-14,19-22H,1-12H2
InChIKeyDMAHCHDPSLJXQH-UHFFFAOYSA-N
XLogP2.00
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol?
The IUPAC name of 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol (CID 71037564) is 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol.
What is the SMILES notation for 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol?
The canonical SMILES for 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol is OC12NC34CCCC(CCC3)C4(O)NC13CCCC2CCC3.
What is the InChIKey of 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol?
The InChIKey is DMAHCHDPSLJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c21-17-13-5-1-9-15(17,10-2-6-13)19-18(22)14-7-3-11-16(18,20-17)12-4-8-14/h13-14,19-22H,1-12H2.
What are the key properties of 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol?
2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol has a molecular weight of 306.45 g/mol, XLogP of 2.00, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diazapentacyclo[9.3.3.34,8.01,10.03,8]icosane-3,10-diol is sourced from PubChem (CID 71037564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).