6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione

C21H32N4O3 — CID 164698620

IUPAC6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)[nH]c(=O)[nH]3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H32N4O3/c1-13(2)6-7-18-15-8-14(17-4-3-5-20(27)25(17)18)10-24(11-15)12-16-9-19(26)23-21(28)22-16/h9,13-15,17-18H,3-8,10-12H2,1-2H3,(H2,22,23,26,28)/t14-,15+,17+,18+/m1/s1
InChIKeyZJBQEOWCOBLACF-FZCLSBEQSA-N
MW388.51 g/mol
LogP1.70
Rot. Bonds5

About 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 164698620) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID164698620
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)[nH]c(=O)[nH]3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H32N4O3/c1-13(2)6-7-18-15-8-14(17-4-3-5-20(27)25(17)18)10-24(11-15)12-16-9-19(26)23-21(28)22-16/h9,13-15,17-18H,3-8,10-12H2,1-2H3,(H2,22,23,26,28)/t14-,15+,17+,18+/m1/s1
InChIKeyZJBQEOWCOBLACF-FZCLSBEQSA-N
XLogP1.70
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione (CID 164698620) is 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione is CC(C)CC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)[nH]c(=O)[nH]3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZJBQEOWCOBLACF-FZCLSBEQSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-13(2)6-7-18-15-8-14(17-4-3-5-20(27)25(17)18)10-24(11-15)12-16-9-19(26)23-21(28)22-16/h9,13-15,17-18H,3-8,10-12H2,1-2H3,(H2,22,23,26,28)/t14-,15+,17+,18+/m1/s1.
What are the key properties of 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 388.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 164698620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).