12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C23H27N7O — CID 170430085

IUPAC12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
SMILESCCOc1cc(-c2ccc(N3CCC4(CCCCN4)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C23H27N7O/c1-2-31-17-11-18(21-19-13-26-27-22(19)28-30(21)14-17)16-5-6-20(24-12-16)29-10-8-23(15-29)7-3-4-9-25-23/h5-6,11-14,25H,2-4,7-10,15H2,1H3,(H,27,28)
InChIKeyFNOFITBYTCVKIX-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.39
Rot. Bonds4

About 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 170430085) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

Compound Name12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
PubChem CID170430085
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
SMILESCCOc1cc(-c2ccc(N3CCC4(CCCCN4)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C23H27N7O/c1-2-31-17-11-18(21-19-13-26-27-22(19)28-30(21)14-17)16-5-6-20(24-12-16)29-10-8-23(15-29)7-3-4-9-25-23/h5-6,11-14,25H,2-4,7-10,15H2,1H3,(H,27,28)
InChIKeyFNOFITBYTCVKIX-UHFFFAOYSA-N
XLogP3.39
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene with MolForge

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Related Compounds

12-[6-(2,5-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-10-methoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 170451133
2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid
CID 174236066
10-ethoxy-12-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 175757302
1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]piperidin-4-amine;hydrochloride
CID 164854655
2-chloro-N-[2-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-2,6-diazaspiro[4.5]decan-6-yl]-6-fluorobenzamide
CID 174236016
(3R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 170450847
12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid
CID 170429911
N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]formamide
CID 170451013
4-(2,2-dimethylpropanoylamino)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 170430039
10-ethoxy-12-[6-[9-[(6-methoxy-3-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 170450980
1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide
CID 164854682
(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
CID 170450800

Frequently Asked Questions

What is the IUPAC name of 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The IUPAC name of 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 170430085) is 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.
What is the SMILES notation for 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The canonical SMILES for 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is CCOc1cc(-c2ccc(N3CCC4(CCCCN4)C3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
The InChIKey is FNOFITBYTCVKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-2-31-17-11-18(21-19-13-26-27-22(19)28-30(21)14-17)16-5-6-20(24-12-16)29-10-8-23(15-29)7-3-4-9-25-23/h5-6,11-14,25H,2-4,7-10,15H2,1H3,(H,27,28).
What are the key properties of 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?
12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 417.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(2,6-diazaspiro[4.5]decan-2-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 170430085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).