[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone

C22H33N5O2 — CID 110141647

IUPAC[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2[C@@H]3CN(C)[C@@H]4CCCC[C@H]2[C@]4(C)C3)nc(N2CCOCC2)n1
InChIInChI=1S/C22H33N5O2/c1-15-12-17(24-21(23-15)26-8-10-29-11-9-26)20(28)27-16-13-22(2)18(25(3)14-16)6-4-5-7-19(22)27/h12,16,18-19H,4-11,13-14H2,1-3H3/t16-,18+,19-,22+/m0/s1
InChIKeyIGZKLKWMGXJJLB-YNFBMLRVSA-N
MW399.54 g/mol
LogP2.10
Rot. Bonds2

About [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone

[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone (PubChem CID 110141647) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
PubChem CID110141647
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2[C@@H]3CN(C)[C@@H]4CCCC[C@H]2[C@]4(C)C3)nc(N2CCOCC2)n1
InChIInChI=1S/C22H33N5O2/c1-15-12-17(24-21(23-15)26-8-10-29-11-9-26)20(28)27-16-13-22(2)18(25(3)14-16)6-4-5-7-19(22)27/h12,16,18-19H,4-11,13-14H2,1-3H3/t16-,18+,19-,22+/m0/s1
InChIKeyIGZKLKWMGXJJLB-YNFBMLRVSA-N
XLogP2.10
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone (CID 110141647) is [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2[C@@H]3CN(C)[C@@H]4CCCC[C@H]2[C@]4(C)C3)nc(N2CCOCC2)n1.
What is the InChIKey of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
The InChIKey is IGZKLKWMGXJJLB-YNFBMLRVSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15-12-17(24-21(23-15)26-8-10-29-11-9-26)20(28)27-16-13-22(2)18(25(3)14-16)6-4-5-7-19(22)27/h12,16,18-19H,4-11,13-14H2,1-3H3/t16-,18+,19-,22+/m0/s1.
What are the key properties of [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
[(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone has a molecular weight of 399.54 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9S,10R)-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 110141647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).