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

C20H21N7O — CID 170451133

IUPAC12-[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
SMILESCOc1cc(-c2ccc(N3CC4(CCCN4)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C20H21N7O/c1-28-14-7-15(18-16-9-23-24-19(16)25-27(18)10-14)13-3-4-17(21-8-13)26-11-20(12-26)5-2-6-22-20/h3-4,7-10,22H,2,5-6,11-12H2,1H3,(H,24,25)
InChIKeyXCTJUTVJWKQOFK-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.22
Rot. Bonds3

About 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

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 (PubChem CID 170451133) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID170451133
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name12-[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
SMILESCOc1cc(-c2ccc(N3CC4(CCCN4)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C20H21N7O/c1-28-14-7-15(18-16-9-23-24-19(16)25-27(18)10-14)13-3-4-17(21-8-13)26-11-20(12-26)5-2-6-22-20/h3-4,7-10,22H,2,5-6,11-12H2,1H3,(H,24,25)
InChIKeyXCTJUTVJWKQOFK-UHFFFAOYSA-N
XLogP2.22
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
(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
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
(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
[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-[(6-methoxy-3-pyridinyl)methylamino]piperidin-4-yl]methanol
CID 164854595
10-ethoxy-12-[6-[4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 170451086
10-ethoxy-12-[6-[(3R,5S)-4-[(6-methoxy-3-pyridinyl)methyl]-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 170451087
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]-2,8-diazaspiro[3.5]nonan-8-yl]-6-fluorobenzamide
CID 174236005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(N3CC4(CCCN4)C3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of 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?
The InChIKey is XCTJUTVJWKQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-28-14-7-15(18-16-9-23-24-19(16)25-27(18)10-14)13-3-4-17(21-8-13)26-11-20(12-26)5-2-6-22-20/h3-4,7-10,22H,2,5-6,11-12H2,1H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 375.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).