7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane

C18H30N4 — CID 171069475

IUPAC7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
SMILESC1=C\C=N\CCC(CN2CCC3(CC2)CNC3)CCN/C=C/1
InChIInChI=1S/C18H30N4/c1-2-8-19-10-4-17(5-11-20-9-3-1)14-22-12-6-18(7-13-22)15-21-16-18/h1-3,8-9,17,19,21H,4-7,10-16H2/b3-1-,8-2+,20-9+
InChIKeyDGMCCCMXSKYUGP-WETJTZOCSA-N
MW302.47 g/mol
LogP1.81
Rot. Bonds2

About 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane

7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane (PubChem CID 171069475) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
PubChem CID171069475
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane
SMILESC1=C\C=N\CCC(CN2CCC3(CC2)CNC3)CCN/C=C/1
InChIInChI=1S/C18H30N4/c1-2-8-19-10-4-17(5-11-20-9-3-1)14-22-12-6-18(7-13-22)15-21-16-18/h1-3,8-9,17,19,21H,4-7,10-16H2/b3-1-,8-2+,20-9+
InChIKeyDGMCCCMXSKYUGP-WETJTZOCSA-N
XLogP1.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(9Z,11E)-4-(piperazin-1-ylmethyl)-1,7-diazacyclododeca-7,9,11-triene
CID 156711968
7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;propane
CID 171069474
ethane;(Z)-3-[[2-(piperidin-4-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]imino]prop-1-en-1-amine
CID 171069755
(Z)-3-[[2-(piperidin-4-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]imino]prop-1-en-1-amine
CID 171069756

Frequently Asked Questions

What is the IUPAC name of 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane (CID 171069475) is 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane is C1=C\C=N\CCC(CN2CCC3(CC2)CNC3)CCN/C=C/1.
What is the InChIKey of 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is DGMCCCMXSKYUGP-WETJTZOCSA-N. The full InChI is InChI=1S/C18H30N4/c1-2-8-19-10-4-17(5-11-20-9-3-1)14-22-12-6-18(7-13-22)15-21-16-18/h1-3,8-9,17,19,21H,4-7,10-16H2/b3-1-,8-2+,20-9+.
What are the key properties of 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane?
7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 302.47 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(9Z,11E)-1,7-diazacyclododeca-7,9,11-trien-4-yl]methyl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 171069475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).