N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride

C20H33Cl2N5O2 — CID 171325059

IUPACN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride
SMILESCc1cc(C)n(CC(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(=O)n1.Cl.Cl
InChIInChI=1S/C20H31N5O2.2ClH/c1-13-7-14(2)25(20(27)23-13)12-19(26)22-11-18-16-8-15(9-21-10-16)17-5-3-4-6-24(17)18;;/h7,15-18,21H,3-6,8-12H2,1-2H3,(H,22,26);2*1H/t15-,16+,17+,18+;;/m1../s1
InChIKeySRZDXUJREYXWPN-ZXMGWIBCSA-N
MW446.42 g/mol
LogP1.28
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride (PubChem CID 171325059) has the molecular formula C20H33Cl2N5O2 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride
PubChem CID171325059
Molecular FormulaC20H33Cl2N5O2
Molecular Weight446.42 g/mol
Exact Mass445.20
IUPAC NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride
SMILESCc1cc(C)n(CC(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(=O)n1.Cl.Cl
InChIInChI=1S/C20H31N5O2.2ClH/c1-13-7-14(2)25(20(27)23-13)12-19(26)22-11-18-16-8-15(9-21-10-16)17-5-3-4-6-24(17)18;;/h7,15-18,21H,3-6,8-12H2,1-2H3,(H,22,26);2*1H/t15-,16+,17+,18+;;/m1../s1
InChIKeySRZDXUJREYXWPN-ZXMGWIBCSA-N
XLogP1.28
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride with MolForge

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Related Compounds

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide;dihydrochloride
CID 171325858
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 171325293
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide;dihydrochloride
CID 171325582
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2-methyl-3H-benzimidazol-5-yl)acetamide;dihydrochloride
CID 171325376
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride
CID 171325769
3-(1,3-benzodioxol-5-yl)-N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
CID 171325100
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride
CID 171325641
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]acetamide
CID 70739773
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]acetamide
CID 122557865
N-[(1R,3R)-3-[[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]amino]cyclohexyl]-2-(tetrazol-1-yl)acetamide
CID 146045074
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(1-pyrazin-2-ylpiperidin-3-yl)acetamide
CID 90653061
2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7746542

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride?
The IUPAC name of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride (CID 171325059) is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride.
What is the SMILES notation for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride?
The canonical SMILES for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride is Cc1cc(C)n(CC(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(=O)n1.Cl.Cl.
What is the InChIKey of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride?
The InChIKey is SRZDXUJREYXWPN-ZXMGWIBCSA-N. The full InChI is InChI=1S/C20H31N5O2.2ClH/c1-13-7-14(2)25(20(27)23-13)12-19(26)22-11-18-16-8-15(9-21-10-16)17-5-3-4-6-24(17)18;;/h7,15-18,21H,3-6,8-12H2,1-2H3,(H,22,26);2*1H/t15-,16+,17+,18+;;/m1../s1.
What are the key properties of N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride?
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride has a molecular weight of 446.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride is sourced from PubChem (CID 171325059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).