N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride

C20H33Cl2N5O2 — CID 171324947

IUPACN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride
SMILESCc1nc(C)c(CC(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C20H31N5O2.2ClH/c1-12-16(20(27)24-13(2)23-12)8-19(26)22-11-18-15-7-14(9-21-10-15)17-5-3-4-6-25(17)18;;/h14-15,17-18,21H,3-11H2,1-2H3,(H,22,26)(H,23,24,27);2*1H/t14-,15+,17+,18+;;/m1../s1
InChIKeyODGABFINFOTDOE-FNVPIGCZSA-N
MW446.42 g/mol
LogP1.35
Rot. Bonds4

About N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride

N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride (PubChem CID 171324947) 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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride
PubChem CID171324947
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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride
SMILESCc1nc(C)c(CC(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C20H31N5O2.2ClH/c1-12-16(20(27)24-13(2)23-12)8-19(26)22-11-18-15-7-14(9-21-10-15)17-5-3-4-6-25(17)18;;/h14-15,17-18,21H,3-11H2,1-2H3,(H,22,26)(H,23,24,27);2*1H/t14-,15+,17+,18+;;/m1../s1
InChIKeyODGABFINFOTDOE-FNVPIGCZSA-N
XLogP1.35
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride with MolForge

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Related Compounds

2-(cyclopropylmethyl)-7-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136102746
7-[4-[(1R,2S,5S)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanoyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one;dihydrochloride
CID 163340850
2-ethyl-6-methyl-5-{2-oxo-2-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]ethyl}-4(3H)-pyrimidinone
CID 166614077
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide dihydrochloride
CID 168068648
(1R,2S,8R,9S)-8-[(2-methyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one hydrochloride
CID 168459401
(1R,2S,8R,9S)-8-(2-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171706976
(1R,2S,8R,9S)-8-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;hydrochloride
CID 171710683

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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride (CID 171324947) is N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride is Cc1nc(C)c(CC(=O)NC[C@H]2[C@@H]3CNC[C@@H](C3)[C@@H]3CCCCN32)c(=O)[nH]1.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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride?
The InChIKey is ODGABFINFOTDOE-FNVPIGCZSA-N. The full InChI is InChI=1S/C20H31N5O2.2ClH/c1-12-16(20(27)24-13(2)23-12)8-19(26)22-11-18-15-7-14(9-21-10-15)17-5-3-4-6-25(17)18;;/h14-15,17-18,21H,3-11H2,1-2H3,(H,22,26)(H,23,24,27);2*1H/t14-,15+,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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride?
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride has a molecular weight of 446.42 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 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-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;dihydrochloride is sourced from PubChem (CID 171324947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).