4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

C20H28N6O — CID 98058756

IUPAC4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
SMILESCCn1cc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCOCC4)nc2C3)c(C)n1
InChIInChI=1S/C20H28N6O/c1-3-25-12-15(14(2)23-25)13-26-16-4-5-19(26)17-11-21-20(22-18(17)10-16)24-6-8-27-9-7-24/h11-12,16,19H,3-10,13H2,1-2H3/t16-,19-/m1/s1
InChIKeyHCTSJTLEYDVTJJ-VQIMIIECSA-N
MW368.49 g/mol
LogP2.10
Rot. Bonds4

About 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (PubChem CID 98058756) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.

Molecular Properties

Compound Name4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
PubChem CID98058756
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
SMILESCCn1cc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCOCC4)nc2C3)c(C)n1
InChIInChI=1S/C20H28N6O/c1-3-25-12-15(14(2)23-25)13-26-16-4-5-19(26)17-11-21-20(22-18(17)10-16)24-6-8-27-9-7-24/h11-12,16,19H,3-10,13H2,1-2H3/t16-,19-/m1/s1
InChIKeyHCTSJTLEYDVTJJ-VQIMIIECSA-N
XLogP2.10
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

4-[12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212941
4-[(1R,9S)-12-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 92589615
(1R,9S)-12-[(1,3-dimethylpyrazol-4-yl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 92606668
4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212961
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98058727
5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 110220987
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
(3S)-1-[(1S,9S)-12-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125037404
(3R)-1-[(1S,9S)-12-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 125037403
4-[12-[3-(furan-2-yl)prop-2-enyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 171147676
4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212972
2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,9S)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 51587320

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The IUPAC name of 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (CID 98058756) is 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.
What is the SMILES notation for 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The canonical SMILES for 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is CCn1cc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCOCC4)nc2C3)c(C)n1.
What is the InChIKey of 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The InChIKey is HCTSJTLEYDVTJJ-VQIMIIECSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-25-12-15(14(2)23-25)13-26-16-4-5-19(26)17-11-21-20(22-18(17)10-16)24-6-8-27-9-7-24/h11-12,16,19H,3-10,13H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine has a molecular weight of 368.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is sourced from PubChem (CID 98058756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).