5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C25H26ClN7 — CID 118159780

IUPAC5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cc(Cl)cc(CN3CCC3)c2)n1
InChIInChI=1S/C25H26ClN7/c1-3-31-10-7-21(29-31)23-14-24-22(5-6-25-28-27-17(2)33(24)25)32(23)16-19-11-18(12-20(26)13-19)15-30-8-4-9-30/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3
InChIKeyVUKCSMRZCNPQKK-UHFFFAOYSA-N
MW459.99 g/mol
LogP4.78
Rot. Bonds6

About 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159780) has the molecular formula C25H26ClN7 and a molecular weight of 459.99 g/mol. Its IUPAC name is 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159780
Molecular FormulaC25H26ClN7
Molecular Weight459.99 g/mol
Exact Mass459.19
IUPAC Name5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cc(Cl)cc(CN3CCC3)c2)n1
InChIInChI=1S/C25H26ClN7/c1-3-31-10-7-21(29-31)23-14-24-22(5-6-25-28-27-17(2)33(24)25)32(23)16-19-11-18(12-20(26)13-19)15-30-8-4-9-30/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3
InChIKeyVUKCSMRZCNPQKK-UHFFFAOYSA-N
XLogP4.78
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118159838
[5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-(methylamino)methanol
CID 123242169
3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide
CID 118159562
5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-N,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118159926
5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 146174449
tert-butyl-[[3-chloro-5-[[12-methyl-4-(1,3-oxazol-2-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methoxy]-diphenylsilane
CID 123401732
[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone
CID 118159450
N-(azetidin-3-ylmethyl)-5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159758
N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133453499
3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde
CID 118159651
1-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-N'-(2-morpholin-4-ylethyl)propane-1,3-diimine
CID 123337506
1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118159831

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159780) is 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cc(Cl)cc(CN3CCC3)c2)n1.
What is the InChIKey of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is VUKCSMRZCNPQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7/c1-3-31-10-7-21(29-31)23-14-24-22(5-6-25-28-27-17(2)33(24)25)32(23)16-19-11-18(12-20(26)13-19)15-30-8-4-9-30/h5-7,10-14H,3-4,8-9,15-16H2,1-2H3.
What are the key properties of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 459.99 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-4-(1-ethylpyrazol-3-yl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).