ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C18H35N5 — CID 176926717

IUPACethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC.CC.Cc1nc(C(C)C)c2c(n1)N1CCNCC1CCN2
InChIInChI=1S/C14H23N5.2C2H6/c1-9(2)12-13-14(18-10(3)17-12)19-7-6-15-8-11(19)4-5-16-13;2*1-2/h9,11,15-16H,4-8H2,1-3H3;2*1-2H3
InChIKeyPPGZQDSXVDTRIF-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.55
Rot. Bonds1

About ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 176926717) has the molecular formula C18H35N5 and a molecular weight of 321.51 g/mol. Its IUPAC name is ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Nameethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID176926717
Molecular FormulaC18H35N5
Molecular Weight321.51 g/mol
Exact Mass321.29
IUPAC Nameethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC.CC.Cc1nc(C(C)C)c2c(n1)N1CCNCC1CCN2
InChIInChI=1S/C14H23N5.2C2H6/c1-9(2)12-13-14(18-10(3)17-12)19-7-6-15-8-11(19)4-5-16-13;2*1-2/h9,11,15-16H,4-8H2,1-3H3;2*1-2H3
InChIKeyPPGZQDSXVDTRIF-UHFFFAOYSA-N
XLogP3.55
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 176926717) is ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CC.CC.Cc1nc(C(C)C)c2c(n1)N1CCNCC1CCN2.
What is the InChIKey of ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is PPGZQDSXVDTRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5.2C2H6/c1-9(2)12-13-14(18-10(3)17-12)19-7-6-15-8-11(19)4-5-16-13;2*1-2/h9,11,15-16H,4-8H2,1-3H3;2*1-2H3.
What are the key properties of ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 321.51 g/mol, XLogP of 3.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-6-propan-2-yl-1,3,5,8,13-pentazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 176926717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).