1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione

C17H24N4O4 — CID 110143190

IUPAC1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESC[C@]12C[C@H]3CN(C(=O)Cn4ccc(=O)[nH]c4=O)C[C@H](CC[C@@H]1N3)[C@H]2O
InChIInChI=1S/C17H24N4O4/c1-17-6-11-8-21(7-10(15(17)24)2-3-12(17)18-11)14(23)9-20-5-4-13(22)19-16(20)25/h4-5,10-12,15,18,24H,2-3,6-9H2,1H3,(H,19,22,25)/t10-,11-,12-,15+,17-/m0/s1
InChIKeyVMCBZSDCKTZHQV-ZAZMCIGGSA-N
MW348.40 g/mol
LogP-1.11
Rot. Bonds2

About 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 110143190) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID110143190
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESC[C@]12C[C@H]3CN(C(=O)Cn4ccc(=O)[nH]c4=O)C[C@H](CC[C@@H]1N3)[C@H]2O
InChIInChI=1S/C17H24N4O4/c1-17-6-11-8-21(7-10(15(17)24)2-3-12(17)18-11)14(23)9-20-5-4-13(22)19-16(20)25/h4-5,10-12,15,18,24H,2-3,6-9H2,1H3,(H,19,22,25)/t10-,11-,12-,15+,17-/m0/s1
InChIKeyVMCBZSDCKTZHQV-ZAZMCIGGSA-N
XLogP-1.11
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 110143190) is 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione is C[C@]12C[C@H]3CN(C(=O)Cn4ccc(=O)[nH]c4=O)C[C@H](CC[C@@H]1N3)[C@H]2O.
What is the InChIKey of 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is VMCBZSDCKTZHQV-ZAZMCIGGSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-17-6-11-8-21(7-10(15(17)24)2-3-12(17)18-11)14(23)9-20-5-4-13(22)19-16(20)25/h4-5,10-12,15,18,24H,2-3,6-9H2,1H3,(H,19,22,25)/t10-,11-,12-,15+,17-/m0/s1.
What are the key properties of 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of -1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 110143190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).