N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride

C24H33Cl2N5O — CID 171325769

IUPACN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride
SMILESCc1ncc(C(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C24H31N5O.2ClH/c1-16-26-14-20(23(28-16)17-7-3-2-4-8-17)24(30)27-15-22-19-11-18(12-25-13-19)21-9-5-6-10-29(21)22;;/h2-4,7-8,14,18-19,21-22,25H,5-6,9-13,15H2,1H3,(H,27,30);2*1H/t18-,19+,21+,22+;;/m1../s1
InChIKeyDJCSQLLMRJLVFD-CRKHJPKCSA-N
MW478.47 g/mol
LogP3.49
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride (PubChem CID 171325769) has the molecular formula C24H33Cl2N5O and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride
PubChem CID171325769
Molecular FormulaC24H33Cl2N5O
Molecular Weight478.47 g/mol
Exact Mass477.21
IUPAC NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride
SMILESCc1ncc(C(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(-c2ccccc2)n1.Cl.Cl
InChIInChI=1S/C24H31N5O.2ClH/c1-16-26-14-20(23(28-16)17-7-3-2-4-8-17)24(30)27-15-22-19-11-18(12-25-13-19)21-9-5-6-10-29(21)22;;/h2-4,7-8,14,18-19,21-22,25H,5-6,9-13,15H2,1H3,(H,27,30);2*1H/t18-,19+,21+,22+;;/m1../s1
InChIKeyDJCSQLLMRJLVFD-CRKHJPKCSA-N
XLogP3.49
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide;dihydrochloride
CID 171325059
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
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-(3-methyl-1,2-oxazol-5-yl)acetamide;dihydrochloride
CID 171325858
N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
CID 77084193
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
[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 95861478
2-amino-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-4-phenylpyrimidine-5-carboxamide
CID 74249805
2,3-dimethyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]imidazo[4,5-b]pyridine-7-carboxamide;dihydrochloride
CID 171324997
2-methyl-4-phenyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)pyrimidine-5-carboxamide
CID 137313999
6-methyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 171708490

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-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride?
The IUPAC name of 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) is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;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-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride?
The canonical SMILES for N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride is Cc1ncc(C(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(-c2ccccc2)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-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride?
The InChIKey is DJCSQLLMRJLVFD-CRKHJPKCSA-N. The full InChI is InChI=1S/C24H31N5O.2ClH/c1-16-26-14-20(23(28-16)17-7-3-2-4-8-17)24(30)27-15-22-19-11-18(12-25-13-19)21-9-5-6-10-29(21)22;;/h2-4,7-8,14,18-19,21-22,25H,5-6,9-13,15H2,1H3,(H,27,30);2*1H/t18-,19+,21+,22+;;/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-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride?
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride has a molecular weight of 478.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-4-phenylpyrimidine-5-carboxamide;dihydrochloride is sourced from PubChem (CID 171325769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).